6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one

C9H13ClO — CID 550287

IUPAC6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)C2CC1CC2Cl
InChIInChI=1S/C9H13ClO/c1-9(2)5-3-6(8(9)11)7(10)4-5/h5-7H,3-4H2,1-2H3
InChIKeySOUIMYPEXLWQOP-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.23
Rot. Bonds

About 6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one

6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 550287) has the molecular formula C9H13ClO and a molecular weight of 172.66 g/mol. Its IUPAC name is 6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID550287
Molecular FormulaC9H13ClO
Molecular Weight172.66 g/mol
Exact Mass172.07
IUPAC Name6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)C2CC1CC2Cl
InChIInChI=1S/C9H13ClO/c1-9(2)5-3-6(8(9)11)7(10)4-5/h5-7H,3-4H2,1-2H3
InChIKeySOUIMYPEXLWQOP-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.23
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

(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one
CID 548930
2,2,3-trimethyltricyclo[3.2.1.03,6]octan-4-one
CID 130037552
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
(1S,4S,5R,8S)-4-(hydroxymethyl)-4,8-dimethylbicyclo[3.3.1]nonane-2,3,7-trione
CID 139726335
3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde
CID 130025531
(1S,5S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-one
CID 95240977
1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one
CID 115420993
4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one
CID 123794569
(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
CID 92859662
2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58734484
2,2-dimethyl-4-azatricyclo[4.2.1.03,7]nonan-5-one
CID 131966011

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one (CID 550287) is 6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C(=O)C2CC1CC2Cl.
What is the InChIKey of 6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is SOUIMYPEXLWQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO/c1-9(2)5-3-6(8(9)11)7(10)4-5/h5-7H,3-4H2,1-2H3.
What are the key properties of 6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 172.66 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 550287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).