1-chloro-1-phenylpropan-2-one;ethane

C11H15ClO — CID 143290485

IUPAC1-chloro-1-phenylpropan-2-one;ethane
SMILESCC.CC(=O)C(Cl)c1ccccc1
InChIInChI=1S/C9H9ClO.C2H6/c1-7(11)9(10)8-5-3-2-4-6-8;1-2/h2-6,9H,1H3;1-2H3
InChIKeyAGHXGKNQJNDIEU-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.58
Rot. Bonds2

About 1-chloro-1-phenylpropan-2-one;ethane

1-chloro-1-phenylpropan-2-one;ethane (PubChem CID 143290485) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 1-chloro-1-phenylpropan-2-one;ethane.

Molecular Properties

Compound Name1-chloro-1-phenylpropan-2-one;ethane
PubChem CID143290485
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name1-chloro-1-phenylpropan-2-one;ethane
SMILESCC.CC(=O)C(Cl)c1ccccc1
InChIInChI=1S/C9H9ClO.C2H6/c1-7(11)9(10)8-5-3-2-4-6-8;1-2/h2-6,9H,1H3;1-2H3
InChIKeyAGHXGKNQJNDIEU-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-1-phenylpropan-2-one;ethane 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-chloro-3-methyl-1-phenylbutan-2-one
CID 79006597
potassium 2-chloro-2-phenylacetate
CID 23694408
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
CID 82161718
(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
CID 86318456
(3-chloro-2-oxo-3-phenylpropyl) acetate
CID 141131130
3-oxo-2-phenylbutanoyl chloride
CID 141413709
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
1-iodo-1-phenylpropan-2-one
CID 11322912
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
acetic acid;cumene
CID 172767405
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-phenylpropan-2-one;ethane?
The IUPAC name of 1-chloro-1-phenylpropan-2-one;ethane (CID 143290485) is 1-chloro-1-phenylpropan-2-one;ethane.
What is the SMILES notation for 1-chloro-1-phenylpropan-2-one;ethane?
The canonical SMILES for 1-chloro-1-phenylpropan-2-one;ethane is CC.CC(=O)C(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-1-phenylpropan-2-one;ethane?
The InChIKey is AGHXGKNQJNDIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.C2H6/c1-7(11)9(10)8-5-3-2-4-6-8;1-2/h2-6,9H,1H3;1-2H3.
What are the key properties of 1-chloro-1-phenylpropan-2-one;ethane?
1-chloro-1-phenylpropan-2-one;ethane has a molecular weight of 198.69 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-phenylpropan-2-one;ethane is sourced from PubChem (CID 143290485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).