4-[benzyl(methyl)amino]-3-nitrobenzoic acid

C15H14N2O4 — CID 12005633

IUPAC4-[benzyl(methyl)amino]-3-nitrobenzoic acid
SMILESCN(Cc1ccccc1)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-16(10-11-5-3-2-4-6-11)13-8-7-12(15(18)19)9-14(13)17(20)21/h2-9H,10H2,1H3,(H,18,19)
InChIKeyWAWOVJXYAOQHQL-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.93
Rot. Bonds5

About 4-[benzyl(methyl)amino]-3-nitrobenzoic acid

4-[benzyl(methyl)amino]-3-nitrobenzoic acid (PubChem CID 12005633) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-3-nitrobenzoic acid
PubChem CID12005633
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name4-[benzyl(methyl)amino]-3-nitrobenzoic acid
SMILESCN(Cc1ccccc1)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-16(10-11-5-3-2-4-6-11)13-8-7-12(15(18)19)9-14(13)17(20)21/h2-9H,10H2,1H3,(H,18,19)
InChIKeyWAWOVJXYAOQHQL-UHFFFAOYSA-N
XLogP2.93
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
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'}

Analyze 4-[benzyl(methyl)amino]-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[benzyl(methyl)amino]-3-nitrobenzoic acid (CID 12005633) is 4-[benzyl(methyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[benzyl(methyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[benzyl(methyl)amino]-3-nitrobenzoic acid is CN(Cc1ccccc1)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[benzyl(methyl)amino]-3-nitrobenzoic acid?
The InChIKey is WAWOVJXYAOQHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-16(10-11-5-3-2-4-6-11)13-8-7-12(15(18)19)9-14(13)17(20)21/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 4-[benzyl(methyl)amino]-3-nitrobenzoic acid?
4-[benzyl(methyl)amino]-3-nitrobenzoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 12005633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).