6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid

C14H13N3O4 — CID 81442087

IUPAC6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESCc1ccc(CNc2ncc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-9-2-4-10(5-3-9)7-15-13-12(17(20)21)6-11(8-16-13)14(18)19/h2-6,8H,7H2,1H3,(H,15,16)(H,18,19)
InChIKeyVBNVUXKRZHDTQM-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.61
Rot. Bonds5

About 6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid

6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81442087) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID81442087
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESCc1ccc(CNc2ncc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-9-2-4-10(5-3-9)7-15-13-12(17(20)21)6-11(8-16-13)14(18)19/h2-6,8H,7H2,1H3,(H,15,16)(H,18,19)
InChIKeyVBNVUXKRZHDTQM-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

6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442231
6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442374
5-nitro-6-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid
CID 81438718
N-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81438582
N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 103704940
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 106034578
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
methyl 6-[(3,4-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903385
5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid
CID 81446793
6-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid (CID 81442087) is 6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid is Cc1ccc(CNc2ncc(C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is VBNVUXKRZHDTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9-2-4-10(5-3-9)7-15-13-12(17(20)21)6-11(8-16-13)14(18)19/h2-6,8H,7H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-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 6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81442087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).