3-(3-chloro-2-pyridinyl)butan-2-one

C9H10ClNO — CID 63196359

IUPAC3-(3-chloro-2-pyridinyl)butan-2-one
SMILESCC(=O)C(C)c1ncccc1Cl
InChIInChI=1S/C9H10ClNO/c1-6(7(2)12)9-8(10)4-3-5-11-9/h3-6H,1-2H3
InChIKeyYGLLMCYVZZRJJQ-UHFFFAOYSA-N
MW183.64 g/mol
LogP2.43
Rot. Bonds2

About 3-(3-chloro-2-pyridinyl)butan-2-one

3-(3-chloro-2-pyridinyl)butan-2-one (PubChem CID 63196359) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 3-(3-chloro-2-pyridinyl)butan-2-one.

Molecular Properties

Compound Name3-(3-chloro-2-pyridinyl)butan-2-one
PubChem CID63196359
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name3-(3-chloro-2-pyridinyl)butan-2-one
SMILESCC(=O)C(C)c1ncccc1Cl
InChIInChI=1S/C9H10ClNO/c1-6(7(2)12)9-8(10)4-3-5-11-9/h3-6H,1-2H3
InChIKeyYGLLMCYVZZRJJQ-UHFFFAOYSA-N
XLogP2.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3-chloro-2-pyridinyl)butan-2-one 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 3-(3-chloro-2-pyridinyl)butan-2-one?
The IUPAC name of 3-(3-chloro-2-pyridinyl)butan-2-one (CID 63196359) is 3-(3-chloro-2-pyridinyl)butan-2-one.
What is the SMILES notation for 3-(3-chloro-2-pyridinyl)butan-2-one?
The canonical SMILES for 3-(3-chloro-2-pyridinyl)butan-2-one is CC(=O)C(C)c1ncccc1Cl.
What is the InChIKey of 3-(3-chloro-2-pyridinyl)butan-2-one?
The InChIKey is YGLLMCYVZZRJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c1-6(7(2)12)9-8(10)4-3-5-11-9/h3-6H,1-2H3.
What are the key properties of 3-(3-chloro-2-pyridinyl)butan-2-one?
3-(3-chloro-2-pyridinyl)butan-2-one has a molecular weight of 183.64 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-pyridinyl)butan-2-one is sourced from PubChem (CID 63196359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).