2-oxo-1-propan-2-ylpyridine-4-carboxylic acid

C9H11NO3 — CID 44600733

IUPAC2-oxo-1-propan-2-ylpyridine-4-carboxylic acid
SMILESCC(C)n1ccc(C(=O)O)cc1=O
InChIInChI=1S/C9H11NO3/c1-6(2)10-4-3-7(9(12)13)5-8(10)11/h3-6H,1-2H3,(H,12,13)
InChIKeyFRMULVSYTSBJHX-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.13
Rot. Bonds2

About 2-oxo-1-propan-2-ylpyridine-4-carboxylic acid

2-oxo-1-propan-2-ylpyridine-4-carboxylic acid (PubChem CID 44600733) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-oxo-1-propan-2-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-propan-2-ylpyridine-4-carboxylic acid
PubChem CID44600733
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-oxo-1-propan-2-ylpyridine-4-carboxylic acid
SMILESCC(C)n1ccc(C(=O)O)cc1=O
InChIInChI=1S/C9H11NO3/c1-6(2)10-4-3-7(9(12)13)5-8(10)11/h3-6H,1-2H3,(H,12,13)
InChIKeyFRMULVSYTSBJHX-UHFFFAOYSA-N
XLogP1.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-propan-2-ylpyridine-4-carboxylic acid?
The IUPAC name of 2-oxo-1-propan-2-ylpyridine-4-carboxylic acid (CID 44600733) is 2-oxo-1-propan-2-ylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-propan-2-ylpyridine-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-propan-2-ylpyridine-4-carboxylic acid is CC(C)n1ccc(C(=O)O)cc1=O.
What is the InChIKey of 2-oxo-1-propan-2-ylpyridine-4-carboxylic acid?
The InChIKey is FRMULVSYTSBJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6(2)10-4-3-7(9(12)13)5-8(10)11/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-oxo-1-propan-2-ylpyridine-4-carboxylic acid?
2-oxo-1-propan-2-ylpyridine-4-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-propan-2-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 44600733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).