(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one

C9H13ClO — CID 130739065

IUPAC(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one
SMILESC[C@]12CCC[C@](C)(C1=O)C2Cl
InChIInChI=1S/C9H13ClO/c1-8-4-3-5-9(2,6(8)10)7(8)11/h6H,3-5H2,1-2H3/t6?,8-,9+
InChIKeySFDYPEBGYQWFAC-WQHRFCHWSA-N
MW172.65 g/mol
LogP2.37
Rot. Bonds

About (1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one

(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one (PubChem CID 130739065) has the molecular formula C9H13ClO and a molecular weight of 172.65 g/mol. Its IUPAC name is (1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one
PubChem CID130739065
Molecular FormulaC9H13ClO
Molecular Weight172.65 g/mol
Exact Mass172.07
IUPAC Name(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one
SMILESC[C@]12CCC[C@](C)(C1=O)C2Cl
InChIInChI=1S/C9H13ClO/c1-8-4-3-5-9(2,6(8)10)7(8)11/h6H,3-5H2,1-2H3/t6?,8-,9+
InChIKeySFDYPEBGYQWFAC-WQHRFCHWSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.65
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S,5R)-2,4-bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
CID 139086026
(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
CID 131025350
(1R,5S,8R)-8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one
CID 10631374
8-chloro-5-methyl-7-methylidenebicyclo[3.2.1]octan-6-one
CID 10261811
(1R,2S,7R,10R)-3,3,7-trimethyltricyclo[5.5.0.02,10]dodecan-8-one
CID 134922448
(4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101029127
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 71460287
(1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10618184
1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
CID 22967436
7,7-dimethylspiro[3.4]octan-8-one
CID 45098314
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one?
The IUPAC name of (1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one (CID 130739065) is (1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for (1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one?
The canonical SMILES for (1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one is C[C@]12CCC[C@](C)(C1=O)C2Cl.
What is the InChIKey of (1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one?
The InChIKey is SFDYPEBGYQWFAC-WQHRFCHWSA-N. The full InChI is InChI=1S/C9H13ClO/c1-8-4-3-5-9(2,6(8)10)7(8)11/h6H,3-5H2,1-2H3/t6?,8-,9+.
What are the key properties of (1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one?
(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one has a molecular weight of 172.65 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 130739065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).