6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid

C12H17NO3 — CID 13020239

IUPAC6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCC(C)(C)Cc1ccc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H17NO3/c1-4-12(2,3)7-8-5-6-9(11(15)16)10(14)13-8/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyJFJZHIOSRBADNW-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.05
Rot. Bonds4

About 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid

6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 13020239) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID13020239
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCC(C)(C)Cc1ccc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C12H17NO3/c1-4-12(2,3)7-8-5-6-9(11(15)16)10(14)13-8/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyJFJZHIOSRBADNW-UHFFFAOYSA-N
XLogP2.05
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid
CID 70435479
methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate
CID 23455346
1-(2,2-dimethylbutyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 103466425
6-(ethylcarbamoyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 13216296
5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid
CID 84718545
ethane;2-oxo-6-pyridin-4-yl-1H-pyridine-3-carboxylic acid
CID 91141021
2-oxo-6-prop-1-enyl-1H-pyridine-3-carboxylic acid
CID 131888408
6-(4-aminophenyl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 89421782
6-(diethylaminomethyl)-2-oxo-1H-pyridine-3-carboxamide
CID 25294409
2-oxo-6-(trifluoromethyl)-1H-pyridine-3,5-dicarboxylic acid
CID 83401835
6-hydrazinyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 123692313
8-fluoro-7-(3-methylpentan-3-yl)-2-oxo-1H-quinoline-3-carboxylic acid
CID 176988643

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid (CID 13020239) is 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid is CCC(C)(C)Cc1ccc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is JFJZHIOSRBADNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-12(2,3)7-8-5-6-9(11(15)16)10(14)13-8/h5-6H,4,7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid?
6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 13020239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).