(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one

C8H11ClO — CID 131025350

IUPAC(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@]12CC[C@@H](CC1=O)C2Cl
InChIInChI=1S/C8H11ClO/c1-8-3-2-5(7(8)9)4-6(8)10/h5,7H,2-4H2,1H3/t5-,7?,8+/m0/s1
InChIKeyWKVDKEYHRSQJPQ-IRAGSFCVSA-N
MW158.63 g/mol
LogP1.98
Rot. Bonds

About (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one

(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one (PubChem CID 131025350) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
PubChem CID131025350
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@]12CC[C@@H](CC1=O)C2Cl
InChIInChI=1S/C8H11ClO/c1-8-3-2-5(7(8)9)4-6(8)10/h5,7H,2-4H2,1H3/t5-,7?,8+/m0/s1
InChIKeyWKVDKEYHRSQJPQ-IRAGSFCVSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-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

(1R,2S,7R,10R)-3,3,7-trimethyltricyclo[5.5.0.02,10]dodecan-8-one
CID 134922448
(1R,4R)-1,5-dimethylbicyclo[2.2.2]octan-2-one
CID 130834339
(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one
CID 130739065
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one
CID 129273899
(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
CID 11789422
(1R,5R,6R)-tricyclo[4.2.2.01,5]decan-8-one
CID 95858532
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
(1S,5S,6S)-tricyclo[4.2.2.01,5]decan-8-one
CID 99726601
8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one
CID 10261811
(1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one
CID 10631374
(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 22212489

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one (CID 131025350) is (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one is C[C@@]12CC[C@@H](CC1=O)C2Cl.
What is the InChIKey of (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one?
The InChIKey is WKVDKEYHRSQJPQ-IRAGSFCVSA-N. The full InChI is InChI=1S/C8H11ClO/c1-8-3-2-5(7(8)9)4-6(8)10/h5,7H,2-4H2,1H3/t5-,7?,8+/m0/s1.
What are the key properties of (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one?
(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one has a molecular weight of 158.63 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 131025350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).