6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid

C14H13N3O4 — CID 81442374

IUPAC6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESCc1ccccc1CNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-9-4-2-3-5-10(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)
InChIKeyOBBUSEPCKJVPPN-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.61
Rot. Bonds5

About 6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid

6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81442374) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID81442374
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESCc1ccccc1CNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4/c1-9-4-2-3-5-10(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)
InChIKeyOBBUSEPCKJVPPN-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

N-[(2-methylphenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-amine
CID 24903266
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 106034578
6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442231
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81438582
5-methyl-3-nitro-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 24903305
5-nitro-6-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid
CID 81438718
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115698431
5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid
CID 81446793

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid (CID 81442374) is 6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid is Cc1ccccc1CNc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is OBBUSEPCKJVPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9-4-2-3-5-10(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-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid?
6-[(2-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-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81442374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).