3-(6-chloro-3-pyridinyl)butan-2-one

C9H10ClNO — CID 59396961

IUPAC3-(6-chloro-3-pyridinyl)butan-2-one
SMILESCC(=O)C(C)c1ccc(Cl)nc1
InChIInChI=1S/C9H10ClNO/c1-6(7(2)12)8-3-4-9(10)11-5-8/h3-6H,1-2H3
InChIKeyZSNDYMAXAJZBDN-UHFFFAOYSA-N
MW183.64 g/mol
LogP2.43
Rot. Bonds2

About 3-(6-chloro-3-pyridinyl)butan-2-one

3-(6-chloro-3-pyridinyl)butan-2-one (PubChem CID 59396961) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)butan-2-one.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)butan-2-one
PubChem CID59396961
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name3-(6-chloro-3-pyridinyl)butan-2-one
SMILESCC(=O)C(C)c1ccc(Cl)nc1
InChIInChI=1S/C9H10ClNO/c1-6(7(2)12)8-3-4-9(10)11-5-8/h3-6H,1-2H3
InChIKeyZSNDYMAXAJZBDN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate
CID 87319082
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide
CID 90755673
3-(6-chloro-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823447
3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
CID 90898568
6-chloro-2-(6-chloro-3-pyridinyl)hexanoic acid
CID 58110161
(2R)-2-(6-chloro-3-pyridinyl)propanenitrile
CID 95169683
6-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 9218589
2-chloro-5-pentan-3-ylpyridine
CID 134459618

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)butan-2-one?
The IUPAC name of 3-(6-chloro-3-pyridinyl)butan-2-one (CID 59396961) is 3-(6-chloro-3-pyridinyl)butan-2-one.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)butan-2-one?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)butan-2-one is CC(=O)C(C)c1ccc(Cl)nc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)butan-2-one?
The InChIKey is ZSNDYMAXAJZBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c1-6(7(2)12)8-3-4-9(10)11-5-8/h3-6H,1-2H3.
What are the key properties of 3-(6-chloro-3-pyridinyl)butan-2-one?
3-(6-chloro-3-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-(6-chloro-3-pyridinyl)butan-2-one is sourced from PubChem (CID 59396961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).