2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid

C13H11N3O4 — CID 63653876

IUPAC2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
SMILESCc1ccc(Nc2ccncc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H11N3O4/c1-8-2-3-9(6-10(8)13(17)18)15-11-4-5-14-7-12(11)16(19)20/h2-7H,1H3,(H,14,15)(H,17,18)
InChIKeyLXODTNAAPRWURP-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.74
Rot. Bonds4

About 2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid

2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid (PubChem CID 63653876) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
PubChem CID63653876
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
SMILESCc1ccc(Nc2ccncc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H11N3O4/c1-8-2-3-9(6-10(8)13(17)18)15-11-4-5-14-7-12(11)16(19)20/h2-7H,1H3,(H,14,15)(H,17,18)
InChIKeyLXODTNAAPRWURP-UHFFFAOYSA-N
XLogP2.74
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.74
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

2-methyl-5-(4-methyl-2-nitroanilino)benzoic acid
CID 63654393
4-(3,4-dimethylanilino)pyridine-3-carboxylic acid
CID 81233469
1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride
CID 19791282
5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
CID 43806169
5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid
CID 63652651
5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
4-(3-chloro-4-methylanilino)pyridine-3-carboxylic acid
CID 81232618
[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate
CID 67910376
4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
CID 63499500
N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine
CID 118027362
4-[4-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 81244152
[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate
CID 150736325

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid?
The IUPAC name of 2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid (CID 63653876) is 2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid is Cc1ccc(Nc2ccncc2[N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid?
The InChIKey is LXODTNAAPRWURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-8-2-3-9(6-10(8)13(17)18)15-11-4-5-14-7-12(11)16(19)20/h2-7H,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid?
2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 63653876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).