4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid

C14H13N3O4 — CID 43420429

IUPAC4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
SMILESCN(Cc1ccncc1)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-16(9-10-4-6-15-7-5-10)12-3-2-11(14(18)19)8-13(12)17(20)21/h2-8H,9H2,1H3,(H,18,19)
InChIKeyQVSYIDJHVFDZMS-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.32
Rot. Bonds5

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

4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid (PubChem CID 43420429) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
PubChem CID43420429
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
SMILESCN(Cc1ccncc1)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-16(9-10-4-6-15-7-5-10)12-3-2-11(14(18)19)8-13(12)17(20)21/h2-8H,9H2,1H3,(H,18,19)
InChIKeyQVSYIDJHVFDZMS-UHFFFAOYSA-N
XLogP2.32
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[methyl(pyridin-4-ylmethyl)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

Related Compounds

4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
4-methoxy-3-[methyl(pyridin-4-ylmethyl)amino]benzoic acid
CID 82123949
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
CID 60651614
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 47357912
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
N-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 78831632
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid
CID 82783947
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
CID 39985138

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid (CID 43420429) is 4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid is CN(Cc1ccncc1)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid?
The InChIKey is QVSYIDJHVFDZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-16(9-10-4-6-15-7-5-10)12-3-2-11(14(18)19)8-13(12)17(20)21/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid?
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid has a molecular weight of 287.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 43420429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).