2-methyl-3-(4-nitroanilino)benzoic acid

C14H12N2O4 — CID 4763865

IUPAC2-methyl-3-(4-nitroanilino)benzoic acid
SMILESCc1c(Nc2ccc([N+](=O)[O-])cc2)cccc1C(=O)O
InChIInChI=1S/C14H12N2O4/c1-9-12(14(17)18)3-2-4-13(9)15-10-5-7-11(8-6-10)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKeyPTSNYZPPYTUTKQ-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.35
Rot. Bonds4

About 2-methyl-3-(4-nitroanilino)benzoic acid

2-methyl-3-(4-nitroanilino)benzoic acid (PubChem CID 4763865) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-methyl-3-(4-nitroanilino)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-nitroanilino)benzoic acid
PubChem CID4763865
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-methyl-3-(4-nitroanilino)benzoic acid
SMILESCc1c(Nc2ccc([N+](=O)[O-])cc2)cccc1C(=O)O
InChIInChI=1S/C14H12N2O4/c1-9-12(14(17)18)3-2-4-13(9)15-10-5-7-11(8-6-10)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKeyPTSNYZPPYTUTKQ-UHFFFAOYSA-N
XLogP3.35
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
2-(4-nitroanilino)phenol
CID 14224817
2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
3-(2-bromo-3-methylanilino)-2-nitrobenzoic acid
CID 115542604
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
2-N-(4-nitrophenyl)benzene-1,2-diamine
CID 13095074

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-nitroanilino)benzoic acid?
The IUPAC name of 2-methyl-3-(4-nitroanilino)benzoic acid (CID 4763865) is 2-methyl-3-(4-nitroanilino)benzoic acid.
What is the SMILES notation for 2-methyl-3-(4-nitroanilino)benzoic acid?
The canonical SMILES for 2-methyl-3-(4-nitroanilino)benzoic acid is Cc1c(Nc2ccc([N+](=O)[O-])cc2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-(4-nitroanilino)benzoic acid?
The InChIKey is PTSNYZPPYTUTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-12(14(17)18)3-2-4-13(9)15-10-5-7-11(8-6-10)16(19)20/h2-8,15H,1H3,(H,17,18).
What are the key properties of 2-methyl-3-(4-nitroanilino)benzoic acid?
2-methyl-3-(4-nitroanilino)benzoic acid has a molecular weight of 272.26 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-nitroanilino)benzoic acid is sourced from PubChem (CID 4763865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).