(1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one

C7H9ClO — CID 124748765

IUPAC(1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one
SMILESC[C@@]1(Cl)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C7H9ClO/c1-7(8)4-2-3-5(9)6(4)7/h4,6H,2-3H2,1H3/t4-,6-,7-/m0/s1
InChIKeyZNVASLZCGNQJDR-QTSITTDLSA-N
MW144.60 g/mol
LogP1.59
Rot. Bonds

About (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one

(1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one (PubChem CID 124748765) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one
PubChem CID124748765
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name(1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one
SMILESC[C@@]1(Cl)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C7H9ClO/c1-7(8)4-2-3-5(9)6(4)7/h4,6H,2-3H2,1H3/t4-,6-,7-/m0/s1
InChIKeyZNVASLZCGNQJDR-QTSITTDLSA-N
XLogP1.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-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

6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134105
3,8,8-trimethylbicyclo[5.1.0]octan-4-one
CID 165074631
7,7-dichlorobicyclo[4.1.0]heptan-2-one
CID 13122871
(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 100979863
2,3-dichlorocyclopentan-1-one
CID 21455131
(6R)-6-fluoro-2-oxobicyclo[3.1.0]hexane-6-carbaldehyde
CID 88950630
(1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one
CID 131863097
(1R,5R,6S)-6-fluoro-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 130756032
(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one
CID 71402225
(4S,5S,8R,9S,10R,13S,14S,17S)-4,5-dichloro-17-hydroxy-13-methyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125471168
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one (CID 124748765) is (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one is C[C@@]1(Cl)[C@@H]2C(=O)CC[C@@H]21.
What is the InChIKey of (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one?
The InChIKey is ZNVASLZCGNQJDR-QTSITTDLSA-N. The full InChI is InChI=1S/C7H9ClO/c1-7(8)4-2-3-5(9)6(4)7/h4,6H,2-3H2,1H3/t4-,6-,7-/m0/s1.
What are the key properties of (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one?
(1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one has a molecular weight of 144.60 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 124748765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).