4-(3-methyl-5-nitroanilino)benzoic acid

C14H12N2O4 — CID 115981002

IUPAC4-(3-methyl-5-nitroanilino)benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c1-9-6-12(8-13(7-9)16(19)20)15-11-4-2-10(3-5-11)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKeyBBKVXIYXOSUZDE-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.35
Rot. Bonds4

About 4-(3-methyl-5-nitroanilino)benzoic acid

4-(3-methyl-5-nitroanilino)benzoic acid (PubChem CID 115981002) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-(3-methyl-5-nitroanilino)benzoic acid.

Molecular Properties

Compound Name4-(3-methyl-5-nitroanilino)benzoic acid
PubChem CID115981002
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name4-(3-methyl-5-nitroanilino)benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c1-9-6-12(8-13(7-9)16(19)20)15-11-4-2-10(3-5-11)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKeyBBKVXIYXOSUZDE-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

4-(3-methoxy-5-nitroanilino)benzoic acid
CID 80742746
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid
CID 115981126
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192938
4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid
CID 151925186
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-nitroanilino)benzoic acid?
The IUPAC name of 4-(3-methyl-5-nitroanilino)benzoic acid (CID 115981002) is 4-(3-methyl-5-nitroanilino)benzoic acid.
What is the SMILES notation for 4-(3-methyl-5-nitroanilino)benzoic acid?
The canonical SMILES for 4-(3-methyl-5-nitroanilino)benzoic acid is Cc1cc(Nc2ccc(C(=O)O)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-methyl-5-nitroanilino)benzoic acid?
The InChIKey is BBKVXIYXOSUZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-6-12(8-13(7-9)16(19)20)15-11-4-2-10(3-5-11)14(17)18/h2-8,15H,1H3,(H,17,18).
What are the key properties of 4-(3-methyl-5-nitroanilino)benzoic acid?
4-(3-methyl-5-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 4-(3-methyl-5-nitroanilino)benzoic acid is sourced from PubChem (CID 115981002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).