1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid

C10H12ClNO3 — CID 105487344

IUPAC1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)n1cc(Cl)cc(C(=O)O)c1=O
InChIInChI=1S/C10H12ClNO3/c1-10(2,3)12-5-6(11)4-7(8(12)13)9(14)15/h4-5H,1-3H3,(H,14,15)
InChIKeyNBAUNTYMUFJNSJ-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.95
Rot. Bonds1

About 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid

1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid (PubChem CID 105487344) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid
PubChem CID105487344
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)n1cc(Cl)cc(C(=O)O)c1=O
InChIInChI=1S/C10H12ClNO3/c1-10(2,3)12-5-6(11)4-7(8(12)13)9(14)15/h4-5H,1-3H3,(H,14,15)
InChIKeyNBAUNTYMUFJNSJ-UHFFFAOYSA-N
XLogP1.95
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid (CID 105487344) is 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid is CC(C)(C)n1cc(Cl)cc(C(=O)O)c1=O.
What is the InChIKey of 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid?
The InChIKey is NBAUNTYMUFJNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-10(2,3)12-5-6(11)4-7(8(12)13)9(14)15/h4-5H,1-3H3,(H,14,15).
What are the key properties of 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid?
1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid has a molecular weight of 229.66 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 105487344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).