1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one

C10H12ClNO — CID 64989470

IUPAC1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccncc1Cl
InChIInChI=1S/C10H12ClNO/c1-7(2)10(13)5-8-3-4-12-6-9(8)11/h3-4,6-7H,5H2,1-2H3
InChIKeyLVJXWOVESBTDGD-UHFFFAOYSA-N
MW197.66 g/mol
LogP2.50
Rot. Bonds3

About 1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one

1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one (PubChem CID 64989470) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
PubChem CID64989470
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccncc1Cl
InChIInChI=1S/C10H12ClNO/c1-7(2)10(13)5-8-3-4-12-6-9(8)11/h3-4,6-7H,5H2,1-2H3
InChIKeyLVJXWOVESBTDGD-UHFFFAOYSA-N
XLogP2.50
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-4-pyridinyl)-3-methylbutan-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

Related Compounds

1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
CID 112655389
4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608406
3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one
CID 116593688
1-(3-chloro-4-pyridinyl)-5-hydroxypentan-2-one
CID 106677511
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
(2S)-2-[(3-chloro-4-pyridinyl)methoxy]propanoic acid
CID 104876476
1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one
CID 116588823
1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047726
1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one
CID 116589399
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
(2S)-2-amino-3-(3-chloro-4-pyridinyl)propanoic acid
CID 103693022
5-chloro-3-[(3-chloro-4-pyridinyl)methyl]pentan-2-one
CID 103344218

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one (CID 64989470) is 1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one is CC(C)C(=O)Cc1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one?
The InChIKey is LVJXWOVESBTDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-7(2)10(13)5-8-3-4-12-6-9(8)11/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one?
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one has a molecular weight of 197.66 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one is sourced from PubChem (CID 64989470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).