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

C14H12N2O4 — CID 82784151

IUPAC3-(N-methylanilino)-4-nitrobenzoic acid
SMILESCN(c1ccccc1)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c1-15(11-5-3-2-4-6-11)13-9-10(14(17)18)7-8-12(13)16(19)20/h2-9H,1H3,(H,17,18)
InChIKeyNXZJGBKBQBCJND-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.06
Rot. Bonds4

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

3-(N-methylanilino)-4-nitrobenzoic acid (PubChem CID 82784151) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-(N-methylanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(N-methylanilino)-4-nitrobenzoic acid
PubChem CID82784151
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-(N-methylanilino)-4-nitrobenzoic acid
SMILESCN(c1ccccc1)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c1-15(11-5-3-2-4-6-11)13-9-10(14(17)18)7-8-12(13)16(19)20/h2-9H,1H3,(H,17,18)
InChIKeyNXZJGBKBQBCJND-UHFFFAOYSA-N
XLogP3.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.06
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'}

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Related Compounds

3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid
CID 82769152
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
6-(N-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403394

Frequently Asked Questions

What is the IUPAC name of 3-(N-methylanilino)-4-nitrobenzoic acid?
The IUPAC name of 3-(N-methylanilino)-4-nitrobenzoic acid (CID 82784151) is 3-(N-methylanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(N-methylanilino)-4-nitrobenzoic acid?
The canonical SMILES for 3-(N-methylanilino)-4-nitrobenzoic acid is CN(c1ccccc1)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(N-methylanilino)-4-nitrobenzoic acid?
The InChIKey is NXZJGBKBQBCJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-15(11-5-3-2-4-6-11)13-9-10(14(17)18)7-8-12(13)16(19)20/h2-9H,1H3,(H,17,18).
What are the key properties of 3-(N-methylanilino)-4-nitrobenzoic acid?
3-(N-methylanilino)-4-nitrobenzoic acid has a molecular weight of 272.26 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methylanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 82784151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).