4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid

C14H13N3O4 — CID 107585738

IUPAC4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid
SMILESCc1cncc(Nc2cc(C(=O)O)cc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C14H13N3O4/c1-8-3-11(7-15-6-8)16-12-4-10(14(18)19)5-13(9(12)2)17(20)21/h3-7,16H,1-2H3,(H,18,19)
InChIKeyRGSMETXLMVJUOK-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.05
Rot. Bonds4

About 4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid

4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid (PubChem CID 107585738) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid
PubChem CID107585738
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid
SMILESCc1cncc(Nc2cc(C(=O)O)cc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C14H13N3O4/c1-8-3-11(7-15-6-8)16-12-4-10(14(18)19)5-13(9(12)2)17(20)21/h3-7,16H,1-2H3,(H,18,19)
InChIKeyRGSMETXLMVJUOK-UHFFFAOYSA-N
XLogP3.05
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.05
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid
CID 113326125
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid
CID 114264915
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
CID 106345786
6-methyl-3-[(5-methyl-3-pyridinyl)amino]pyridine-2-carboxylic acid
CID 69237499
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid
CID 107584155
6-(3-fluoro-5-methylanilino)-5-nitropyridine-3-carboxylic acid
CID 81446916
4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106429648

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid (CID 107585738) is 4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid is Cc1cncc(Nc2cc(C(=O)O)cc([N+](=O)[O-])c2C)c1.
What is the InChIKey of 4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid?
The InChIKey is RGSMETXLMVJUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8-3-11(7-15-6-8)16-12-4-10(14(18)19)5-13(9(12)2)17(20)21/h3-7,16H,1-2H3,(H,18,19).
What are the key properties of 4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid?
4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid has a molecular weight of 287.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107585738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).