7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one

C8H8Cl2O — CID 20617769

IUPAC7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one
SMILESCC1=CC2C(C1)C(=O)C2(Cl)Cl
InChIInChI=1S/C8H8Cl2O/c1-4-2-5-6(3-4)8(9,10)7(5)11/h3,5-6H,2H2,1H3
InChIKeyPHJDTKRPFGPTGV-UHFFFAOYSA-N
MW191.06 g/mol
LogP2.33
Rot. Bonds

About 7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one

7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one (PubChem CID 20617769) has the molecular formula C8H8Cl2O and a molecular weight of 191.06 g/mol. Its IUPAC name is 7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one.

Molecular Properties

Compound Name7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one
PubChem CID20617769
Molecular FormulaC8H8Cl2O
Molecular Weight191.06 g/mol
Exact Mass190.00
IUPAC Name7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one
SMILESCC1=CC2C(C1)C(=O)C2(Cl)Cl
InChIInChI=1S/C8H8Cl2O/c1-4-2-5-6(3-4)8(9,10)7(5)11/h3,5-6H,2H2,1H3
InChIKeyPHJDTKRPFGPTGV-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one
CID 11990875
(3S)-1,3-dimethylcyclobutene
CID 58737300
N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 101332360
2-bromo-7,7-dichloro-3-hydroxybicyclo[3.2.0]heptan-6-one
CID 5251128
1-methyl-3-propylcyclobutene
CID 14434507
5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione
CID 101096225
(1R,5S,10R,12R,14R)-7,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
CID 177458923
(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
CID 11053192
1-fluoro-6-[(1R)-2-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl]-2,4-dimethylcyclohexa-1,3-diene
CID 71028663
(3R,4S)-3-ethyl-1,4-dimethylcyclopentene
CID 163464724
7-fluoro-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 134919860
2-methyl-1,3a,4,6,7,7a-hexahydroinden-5-one
CID 86257426

Frequently Asked Questions

What is the IUPAC name of 7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one?
The IUPAC name of 7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one (CID 20617769) is 7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one.
What is the SMILES notation for 7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one?
The canonical SMILES for 7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one is CC1=CC2C(C1)C(=O)C2(Cl)Cl.
What is the InChIKey of 7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one?
The InChIKey is PHJDTKRPFGPTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O/c1-4-2-5-6(3-4)8(9,10)7(5)11/h3,5-6H,2H2,1H3.
What are the key properties of 7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one?
7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one has a molecular weight of 191.06 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one is sourced from PubChem (CID 20617769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).