4-(4-methylanilino)-3-nitrobenzoic acid

C14H12N2O4 — CID 2850604

IUPAC4-(4-methylanilino)-3-nitrobenzoic acid
SMILESCc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c1-9-2-5-11(6-3-9)15-12-7-4-10(14(17)18)8-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKeyFHXZADBHAALLDO-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.35
Rot. Bonds4

About 4-(4-methylanilino)-3-nitrobenzoic acid

4-(4-methylanilino)-3-nitrobenzoic acid (PubChem CID 2850604) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-(4-methylanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-methylanilino)-3-nitrobenzoic acid
PubChem CID2850604
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name4-(4-methylanilino)-3-nitrobenzoic acid
SMILESCc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c1-9-2-5-11(6-3-9)15-12-7-4-10(14(17)18)8-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKeyFHXZADBHAALLDO-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

3,4-Dinitrobenzoic acid
CID 10709
N-Ethyl-3-nitro PABA
CID 3729086
2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid
CID 3080365
Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
Benzoic acid, 4-amino-3-nitro-
CID 74115
Bcx-140
CID 446323
Anthranilic acid, N-o-nitrophenyl-
CID 101319
3-((4-Nitrophenyl)amino)benzoic acid
CID 4763851
3-(2,4,6-Trinitrophenylamino)benzoic acid
CID 631571
2-(4-(Methylamino)-3-nitrobenzoyl)benzoic acid
CID 291456
3-(2,4-Dinitroanilino)benzoic acid
CID 617499
4-(Methylamino)-3-nitrobenzoic acid
CID 283475

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylanilino)-3-nitrobenzoic acid?
The IUPAC name of 4-(4-methylanilino)-3-nitrobenzoic acid (CID 2850604) is 4-(4-methylanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-methylanilino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-methylanilino)-3-nitrobenzoic acid is Cc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methylanilino)-3-nitrobenzoic acid?
The InChIKey is FHXZADBHAALLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-2-5-11(6-3-9)15-12-7-4-10(14(17)18)8-13(12)16(19)20/h2-8,15H,1H3,(H,17,18).
What are the key properties of 4-(4-methylanilino)-3-nitrobenzoic acid?
4-(4-methylanilino)-3-nitrobenzoic 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-(4-methylanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 2850604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).