1-hexyl-2-oxopyridine-4-carboxylic acid

C12H17NO3 — CID 82901807

IUPAC1-hexyl-2-oxopyridine-4-carboxylic acid
SMILESCCCCCCn1ccc(C(=O)O)cc1=O
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-7-13-8-6-10(12(15)16)9-11(13)14/h6,8-9H,2-5,7H2,1H3,(H,15,16)
InChIKeyVKTUKUAVKUJNQK-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.13
Rot. Bonds6

About 1-hexyl-2-oxopyridine-4-carboxylic acid

1-hexyl-2-oxopyridine-4-carboxylic acid (PubChem CID 82901807) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-hexyl-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-2-oxopyridine-4-carboxylic acid
PubChem CID82901807
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-hexyl-2-oxopyridine-4-carboxylic acid
SMILESCCCCCCn1ccc(C(=O)O)cc1=O
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-7-13-8-6-10(12(15)16)9-11(13)14/h6,8-9H,2-5,7H2,1H3,(H,15,16)
InChIKeyVKTUKUAVKUJNQK-UHFFFAOYSA-N
XLogP2.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
CID 819923
1-Ethyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
CID 37134599
2-Oxo-1-(propan-2-yl)-1,2-dihydropyridine-4-carboxylic acid
CID 44600733
1,3-Dimethyl-2-oxopyridine-4-carboxylic acid
CID 59067458
1-(3-Fluoropropyl)-1,2-dihydro-2-oxo-4-pyridinecarboxylic acid
CID 44600577
2-Oxo-1-(4,4,4-trifluoro-2-methylbutyl)pyridine-4-carboxylic acid
CID 44600578
1-(2-Fluoroethyl)-2-oxopyridine-4-carboxylic acid
CID 44600737
2-Oxo-1-(4,4,4-trifluorobutyl)pyridine-4-carboxylic acid
CID 44600740
1-(4,4-Difluorobut-3-enyl)-2-oxopyridine-4-carboxylic acid
CID 44600742
2-Oxo-1-(3,3,3-trifluoropropyl)pyridine-4-carboxylic acid
CID 59354924
1-Ethyl-3-fluoro-2-oxopyridine-4-carboxylic acid
CID 90720834
1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid
CID 151054672

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-hexyl-2-oxopyridine-4-carboxylic acid (CID 82901807) is 1-hexyl-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-hexyl-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-hexyl-2-oxopyridine-4-carboxylic acid is CCCCCCn1ccc(C(=O)O)cc1=O.
What is the InChIKey of 1-hexyl-2-oxopyridine-4-carboxylic acid?
The InChIKey is VKTUKUAVKUJNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-5-7-13-8-6-10(12(15)16)9-11(13)14/h6,8-9H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 1-hexyl-2-oxopyridine-4-carboxylic acid?
1-hexyl-2-oxopyridine-4-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 82901807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).