2-methyl-1,3,5-trinitrobenzene

C14H10N6O12 — CID 87172748

IUPAC2-methyl-1,3,5-trinitrobenzene
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/2C7H5N3O6/c2*1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2*2-3H,1H3
InChIKeyJKQXUHNOKAZKCT-UHFFFAOYSA-N
MW454.26 g/mol
LogP3.44
Rot. Bonds6

About 2-methyl-1,3,5-trinitrobenzene

2-methyl-1,3,5-trinitrobenzene (PubChem CID 87172748) has the molecular formula C14H10N6O12 and a molecular weight of 454.26 g/mol. Its IUPAC name is 2-methyl-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-methyl-1,3,5-trinitrobenzene
PubChem CID87172748
Molecular FormulaC14H10N6O12
Molecular Weight454.26 g/mol
Exact Mass454.04
IUPAC Name2-methyl-1,3,5-trinitrobenzene
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/2C7H5N3O6/c2*1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2*2-3H,1H3
InChIKeyJKQXUHNOKAZKCT-UHFFFAOYSA-N
XLogP3.44
TPSA258.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.26
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
2-methyl-3,5-dinitrobenzonitrile
CID 23009745
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
4-methyl-3,5-dinitroaniline
CID 29574
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene
CID 139144886
2-(2-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 7201030
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
2-methyl-3,5-dinitro-N-trimethylsilylbenzamide
CID 91697364

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,5-trinitrobenzene?
The IUPAC name of 2-methyl-1,3,5-trinitrobenzene (CID 87172748) is 2-methyl-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-methyl-1,3,5-trinitrobenzene?
The canonical SMILES for 2-methyl-1,3,5-trinitrobenzene is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1,3,5-trinitrobenzene?
The InChIKey is JKQXUHNOKAZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5N3O6/c2*1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2*2-3H,1H3.
What are the key properties of 2-methyl-1,3,5-trinitrobenzene?
2-methyl-1,3,5-trinitrobenzene has a molecular weight of 454.26 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,5-trinitrobenzene is sourced from PubChem (CID 87172748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).