Package name: 1-Methyl-2-nitrobenzene

Package ID: 2900
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:51
Modified at 2016-09-03 23:10:51

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:51 | Modified at 2016-09-03 23:10:51 | [download zip]
Type Description Hash (SHA1)
Topology V46-2-methyl-1-nitrobenzene.itp 9f08f8e3f5fc07622e85513ba365e3e50b64c595
Structure V46-2-methyl-1-nitrobenzene.pdb cada8e77e6a767ee62fb7b66073f970894feb553

Compound details
Ligand code UNL
Molecule identifier 37007BFC98E3E688
Displayed name 1-Methyl-2-nitrobenzene
Canonical IUPAC name 1-methyl-2-nitro-benzene
Formula C7H7NO2
Molecular weight 137.14
Charge 0
Number of atoms 17
SMILES C1(=CC=CC=C1C)[N](=O)=O
PubChem CID 6944
CAS RN 88-72-2
Other names 1-Methyl-2-nitrobenzene • 1-methyl-2-nitro-benzene • 88-72-2 • 57158-05-1 • ZINC01700065 • CHEBI:33098 • 74060_FLUKA • 2-Nitrotoluol • AI3-16311 • CCRIS 1224 • EINECS 201-853-3 • HSDB 2189 • NSC 9577 • Nitrotoluene, all isomers • Nitrotoluene, o- • Nitrotoluene, o-isomer • UN1664 • o-Nitrotoluene, liquid [UN1664] [Poison] • o-Nitrotoluol • ortho-Nitrotoluol • 45985_RIEDEL • 2-Methyl-1-nitrobenzene • 2-Methylnitrobenzene • 2-Nitrotoluene • Benzene, 1-methyl-2-nitro- • NSC9577 • ONT • Toluene, o-nitro- • WLN: WNR B1 • o-Methylnitrobenzene • o-Nitrotoluene • InChI=1/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H • TOLUENE,2-NITRO • 442365_SUPELCO • 438804_ALDRICH • NCGC00090723-01

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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