(1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one

C13H12Cl2O — CID 134891099

IUPAC(1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one
SMILESO=C1C2CCC[C@]2(c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C13H12Cl2O/c14-13(15)11(16)10-7-4-8-12(10,13)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10?,12-/m1/s1
InChIKeyHNUCXQFGMXEZJL-TVKKRMFBSA-N
MW255.14 g/mol
LogP3.48
Rot. Bonds1

About (1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one

(1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one (PubChem CID 134891099) has the molecular formula C13H12Cl2O and a molecular weight of 255.14 g/mol. Its IUPAC name is (1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one
PubChem CID134891099
Molecular FormulaC13H12Cl2O
Molecular Weight255.14 g/mol
Exact Mass254.03
IUPAC Name(1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one
SMILESO=C1C2CCC[C@]2(c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C13H12Cl2O/c14-13(15)11(16)10-7-4-8-12(10,13)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10?,12-/m1/s1
InChIKeyHNUCXQFGMXEZJL-TVKKRMFBSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one (CID 134891099) is (1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one is O=C1C2CCC[C@]2(c2ccccc2)C1(Cl)Cl.
What is the InChIKey of (1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one?
The InChIKey is HNUCXQFGMXEZJL-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H12Cl2O/c14-13(15)11(16)10-7-4-8-12(10,13)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10?,12-/m1/s1.
What are the key properties of (1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one?
(1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one has a molecular weight of 255.14 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 134891099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).