2,3-dichloro-1-phenylpentan-1-one

C11H12Cl2O — CID 140666488

IUPAC2,3-dichloro-1-phenylpentan-1-one
SMILESCCC(Cl)C(Cl)C(=O)c1ccccc1
InChIInChI=1S/C11H12Cl2O/c1-2-9(12)10(13)11(14)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChIKeyYHOPOSBMNRJGNJ-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.49
Rot. Bonds4

About 2,3-dichloro-1-phenylpentan-1-one

2,3-dichloro-1-phenylpentan-1-one (PubChem CID 140666488) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 2,3-dichloro-1-phenylpentan-1-one.

Molecular Properties

Compound Name2,3-dichloro-1-phenylpentan-1-one
PubChem CID140666488
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name2,3-dichloro-1-phenylpentan-1-one
SMILESCCC(Cl)C(Cl)C(=O)c1ccccc1
InChIInChI=1S/C11H12Cl2O/c1-2-9(12)10(13)11(14)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChIKeyYHOPOSBMNRJGNJ-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,3-dichloro-1-phenylpentan-1-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

2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
(2R,3R)-2-chloro-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 15441495
3-chloro-2-hydroxy-1-phenylhexan-1-one
CID 21268919
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-chloro-3-hydroxy-1,3-diphenylpropan-1-one
CID 12060204
2,3-dichloro-1,5-diphenylpentane-1,4-dione
CID 90920712
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
1-phenyl-2-propan-2-ylpentane-1,3-dione
CID 134940183
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146
1-phenyl-2-(trichloro-λ4-tellanyl)propan-1-one
CID 134927288
4-benzoylheptane-3,5-dione
CID 107431218

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-1-phenylpentan-1-one?
The IUPAC name of 2,3-dichloro-1-phenylpentan-1-one (CID 140666488) is 2,3-dichloro-1-phenylpentan-1-one.
What is the SMILES notation for 2,3-dichloro-1-phenylpentan-1-one?
The canonical SMILES for 2,3-dichloro-1-phenylpentan-1-one is CCC(Cl)C(Cl)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dichloro-1-phenylpentan-1-one?
The InChIKey is YHOPOSBMNRJGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-2-9(12)10(13)11(14)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3.
What are the key properties of 2,3-dichloro-1-phenylpentan-1-one?
2,3-dichloro-1-phenylpentan-1-one has a molecular weight of 231.12 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-1-phenylpentan-1-one is sourced from PubChem (CID 140666488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).