3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid

C11H13N3O5 — CID 119347951

IUPAC3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NC(C)CC(=O)O
InChIInChI=1S/C11H13N3O5/c1-6(3-10(15)16)13-11(17)9-4-8(14(18)19)5-12-7(9)2/h4-6H,3H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyIXUROSIXMMSPHB-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.89
Rot. Bonds5

About 3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid

3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid (PubChem CID 119347951) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid
PubChem CID119347951
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NC(C)CC(=O)O
InChIInChI=1S/C11H13N3O5/c1-6(3-10(15)16)13-11(17)9-4-8(14(18)19)5-12-7(9)2/h4-6H,3H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyIXUROSIXMMSPHB-UHFFFAOYSA-N
XLogP0.89
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.89
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

(2R)-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 119370336
2-methyl-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 21405310
2-methyl-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 75376448
N-(1-hydroxypentan-3-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 109478731
3-cyclopropyl-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 120535703
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526395
4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid
CID 120528434
2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120518170
N-(1-amino-2,3-dimethylbutan-2-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 119607906
2-amino-N-(4-methoxybutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104587721
N-(2-amino-1-cyclohexylethyl)-2-methyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119591180

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid (CID 119347951) is 3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid is Cc1ncc([N+](=O)[O-])cc1C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid?
The InChIKey is IXUROSIXMMSPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-6(3-10(15)16)13-11(17)9-4-8(14(18)19)5-12-7(9)2/h4-6H,3H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid?
3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119347951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).