1-(2-methylphenyl)-2,3,4-trinitrobenzene

C13H9N3O6 — CID 141268177

IUPAC1-(2-methylphenyl)-2,3,4-trinitrobenzene
SMILESCc1ccccc1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O6/c1-8-4-2-3-5-9(8)10-6-7-11(14(17)18)13(16(21)22)12(10)15(19)20/h2-7H,1H3
InChIKeyAHDJQTRWSPFIDD-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.39
Rot. Bonds4

About 1-(2-methylphenyl)-2,3,4-trinitrobenzene

1-(2-methylphenyl)-2,3,4-trinitrobenzene (PubChem CID 141268177) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2,3,4-trinitrobenzene.

Molecular Properties

Compound Name1-(2-methylphenyl)-2,3,4-trinitrobenzene
PubChem CID141268177
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC Name1-(2-methylphenyl)-2,3,4-trinitrobenzene
SMILESCc1ccccc1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O6/c1-8-4-2-3-5-9(8)10-6-7-11(14(17)18)13(16(21)22)12(10)15(19)20/h2-7H,1H3
InChIKeyAHDJQTRWSPFIDD-UHFFFAOYSA-N
XLogP3.39
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-ethyl-2-(2-methylphenyl)-3-nitroazulene
CID 101157064
6-methyl-2,3-dinitrophenol
CID 14768193
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
3-methyl-4-nitro-5-(2-nitrophenyl)-1,2-selenazole
CID 14343207
1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene
CID 71044568
3-methyl-4-(2-nitrophenyl)pyridine
CID 603571
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
1,4-dimethyl-2-nitrobenzene
CID 20849377
1,2-dinitro-9,9-dipropylfluorene
CID 141452421
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2,3,4-trinitrobenzene?
The IUPAC name of 1-(2-methylphenyl)-2,3,4-trinitrobenzene (CID 141268177) is 1-(2-methylphenyl)-2,3,4-trinitrobenzene.
What is the SMILES notation for 1-(2-methylphenyl)-2,3,4-trinitrobenzene?
The canonical SMILES for 1-(2-methylphenyl)-2,3,4-trinitrobenzene is Cc1ccccc1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-(2-methylphenyl)-2,3,4-trinitrobenzene?
The InChIKey is AHDJQTRWSPFIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6/c1-8-4-2-3-5-9(8)10-6-7-11(14(17)18)13(16(21)22)12(10)15(19)20/h2-7H,1H3.
What are the key properties of 1-(2-methylphenyl)-2,3,4-trinitrobenzene?
1-(2-methylphenyl)-2,3,4-trinitrobenzene has a molecular weight of 303.23 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2,3,4-trinitrobenzene is sourced from PubChem (CID 141268177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).