2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane

C12H13Cl3O — CID 158411991

IUPAC2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane
SMILESC.O=C(CCl)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H9Cl3O.CH4/c12-5-11(15)10-4-9(10)6-1-7(13)3-8(14)2-6;/h1-3,9-10H,4-5H2;1H4/t9-,10+;/m1./s1
InChIKeyGZKQYUDICKJCAS-UXQCFNEQSA-N
MW279.59 g/mol
LogP4.54
Rot. Bonds3

About 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane

2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane (PubChem CID 158411991) has the molecular formula C12H13Cl3O and a molecular weight of 279.59 g/mol. Its IUPAC name is 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane.

Molecular Properties

Compound Name2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane
PubChem CID158411991
Molecular FormulaC12H13Cl3O
Molecular Weight279.59 g/mol
Exact Mass278.00
IUPAC Name2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane
SMILESC.O=C(CCl)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H9Cl3O.CH4/c12-5-11(15)10-4-9(10)6-1-7(13)3-8(14)2-6;/h1-3,9-10H,4-5H2;1H4/t9-,10+;/m1./s1
InChIKeyGZKQYUDICKJCAS-UXQCFNEQSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane 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-[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone
CID 93304641
N-(2-aminoethyl)-2-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 119382396
2-chloro-1-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 164769669
methyl 2-(3,5-dichlorophenyl)cyclopropane-1-carboxylate
CID 174888993
cis-(1R,2S)-N-benzyl-2-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 96564457
N-(2-amino-2-methylpropyl)-2-(3,5-dichlorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119626280
trans-(1S,2S)-2-(3,5-dichlorophenyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 96564727
cis-(1S,2R)-2-(3,5-dichlorophenyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 96564726
cis-(1R,2S)-2-(3,5-dichlorophenyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 96564729
4-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162621
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]methanone
CID 124865626
cis-(1S,2R)-2-(3,5-dichlorophenyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 96564449

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane?
The IUPAC name of 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane (CID 158411991) is 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane.
What is the SMILES notation for 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane?
The canonical SMILES for 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane is C.O=C(CCl)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane?
The InChIKey is GZKQYUDICKJCAS-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H9Cl3O.CH4/c12-5-11(15)10-4-9(10)6-1-7(13)3-8(14)2-6;/h1-3,9-10H,4-5H2;1H4/t9-,10+;/m1./s1.
What are the key properties of 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane?
2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane has a molecular weight of 279.59 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(1S,2S)-2-(3,5-dichlorophenyl)cyclopropyl]ethanone;methane is sourced from PubChem (CID 158411991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).