1-chlorobicyclo[2.2.1]heptan-7-one

C7H9ClO — CID 12706156

IUPAC1-chlorobicyclo[2.2.1]heptan-7-one
SMILESO=C1C2CCC1(Cl)CC2
InChIInChI=1S/C7H9ClO/c8-7-3-1-5(2-4-7)6(7)9/h5H,1-4H2
InChIKeyCBJQDAMRPMRIGG-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.74
Rot. Bonds

About 1-chlorobicyclo[2.2.1]heptan-7-one

1-chlorobicyclo[2.2.1]heptan-7-one (PubChem CID 12706156) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is 1-chlorobicyclo[2.2.1]heptan-7-one.

Molecular Properties

Compound Name1-chlorobicyclo[2.2.1]heptan-7-one
PubChem CID12706156
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name1-chlorobicyclo[2.2.1]heptan-7-one
SMILESO=C1C2CCC1(Cl)CC2
InChIInChI=1S/C7H9ClO/c8-7-3-1-5(2-4-7)6(7)9/h5H,1-4H2
InChIKeyCBJQDAMRPMRIGG-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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

3,3-dichlorobicyclo[2.2.0]hexan-2-one
CID 12856941
(1S,8S)-1-hydroxybicyclo[6.3.1]dodecan-12-one
CID 10997937
(1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one
CID 134891099
(1R)-7-chloro-7-methyl-1-trimethylsilyloxybicyclo[3.2.0]heptan-6-one
CID 102498904
(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
2,2,4-trichlorocyclobutane-1,3-dione
CID 54552790
(1S,10R)-12,12-dichlorobicyclo[8.2.0]dodecan-11-one
CID 131865785
5-(2-chlorophenyl)-3-azabicyclo[3.2.1]octan-2-one
CID 84797846
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(1S,4R)-spiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-one
CID 130826859
(1R,5R,7S)-tricyclo[5.2.1.01,5]decan-6-one
CID 23258337
(1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
CID 102595372

Frequently Asked Questions

What is the IUPAC name of 1-chlorobicyclo[2.2.1]heptan-7-one?
The IUPAC name of 1-chlorobicyclo[2.2.1]heptan-7-one (CID 12706156) is 1-chlorobicyclo[2.2.1]heptan-7-one.
What is the SMILES notation for 1-chlorobicyclo[2.2.1]heptan-7-one?
The canonical SMILES for 1-chlorobicyclo[2.2.1]heptan-7-one is O=C1C2CCC1(Cl)CC2.
What is the InChIKey of 1-chlorobicyclo[2.2.1]heptan-7-one?
The InChIKey is CBJQDAMRPMRIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO/c8-7-3-1-5(2-4-7)6(7)9/h5H,1-4H2.
What are the key properties of 1-chlorobicyclo[2.2.1]heptan-7-one?
1-chlorobicyclo[2.2.1]heptan-7-one has a molecular weight of 144.60 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobicyclo[2.2.1]heptan-7-one is sourced from PubChem (CID 12706156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).