2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid

C10H12N2O6 — CID 54703872

IUPAC2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid
SMILESCCCCc1[nH]c(=O)c([N+](=O)[O-])c(O)c1C(=O)O
InChIInChI=1S/C10H12N2O6/c1-2-3-4-5-6(10(15)16)8(13)7(12(17)18)9(14)11-5/h2-4H2,1H3,(H,15,16)(H2,11,13,14)
InChIKeyJSANDYXUIMKSOC-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.03
Rot. Bonds5

About 2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid

2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 54703872) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid
PubChem CID54703872
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid
SMILESCCCCc1[nH]c(=O)c([N+](=O)[O-])c(O)c1C(=O)O
InChIInChI=1S/C10H12N2O6/c1-2-3-4-5-6(10(15)16)8(13)7(12(17)18)9(14)11-5/h2-4H2,1H3,(H,15,16)(H2,11,13,14)
InChIKeyJSANDYXUIMKSOC-UHFFFAOYSA-N
XLogP1.03
TPSA133.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.03
H-Bond Donors ≤ 53
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-butyl-3,5-diiodo-6-oxo-1H-pyridine-4-carboxylic acid
CID 23352094
5-nitro-6-propyl-1H-pyrimidine-2,4-dione
CID 134113116
ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 67458134
3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid
CID 87860068
3-butyl-2-nitrobenzoic acid
CID 68623625
5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid
CID 158527865
6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one
CID 174322970
2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859857
4-hydroxy-5-methyl-3-nitro-1H-quinolin-2-one
CID 54696489
4-(3-butyl-2-nitrophenyl)butanoic acid
CID 69132504
2-hydroxy-4-methyl-5-nitro-6-oxo-1H-pyridine-3-carboxamide
CID 12531021
2,6-dibutyl-4-nitrophenol
CID 54366619

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid (CID 54703872) is 2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid is CCCCc1[nH]c(=O)c([N+](=O)[O-])c(O)c1C(=O)O.
What is the InChIKey of 2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is JSANDYXUIMKSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-2-3-4-5-6(10(15)16)8(13)7(12(17)18)9(14)11-5/h2-4H2,1H3,(H,15,16)(H2,11,13,14).
What are the key properties of 2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid?
2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 256.21 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 54703872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).