2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid

C14H13N3O4 — CID 115981126

IUPAC2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid
SMILESCc1cc(NCc2cc(C(=O)O)ccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c1-9-4-11(7-13(5-9)17(20)21)16-8-12-6-10(14(18)19)2-3-15-12/h2-7,16H,8H2,1H3,(H,18,19)
InChIKeyMXOKTPCZAMLZFK-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.61
Rot. Bonds5

About 2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid

2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid (PubChem CID 115981126) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid
PubChem CID115981126
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid
SMILESCc1cc(NCc2cc(C(=O)O)ccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c1-9-4-11(7-13(5-9)17(20)21)16-8-12-6-10(14(18)19)2-3-15-12/h2-7,16H,8H2,1H3,(H,18,19)
InChIKeyMXOKTPCZAMLZFK-UHFFFAOYSA-N
XLogP2.61
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.61
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-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid
CID 114324427
4-(3-methyl-5-nitroanilino)benzoic acid
CID 115981002
2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid
CID 115981027
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
2-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114474614
2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324451
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 80732082
2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324206

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid (CID 115981126) is 2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid is Cc1cc(NCc2cc(C(=O)O)ccn2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid?
The InChIKey is MXOKTPCZAMLZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9-4-11(7-13(5-9)17(20)21)16-8-12-6-10(14(18)19)2-3-15-12/h2-7,16H,8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid?
2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 115981126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).