7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one

C13H12Cl2O2 — CID 91205718

IUPAC7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one
SMILESO=C1C(Oc2ccccc2)C2CCC1C2(Cl)Cl
InChIInChI=1S/C13H12Cl2O2/c14-13(15)9-6-7-10(13)12(11(9)16)17-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2
InChIKeyXUXKHAISEOHMQA-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.22
Rot. Bonds2

About 7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one

7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one (PubChem CID 91205718) has the molecular formula C13H12Cl2O2 and a molecular weight of 271.14 g/mol. Its IUPAC name is 7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one
PubChem CID91205718
Molecular FormulaC13H12Cl2O2
Molecular Weight271.14 g/mol
Exact Mass270.02
IUPAC Name7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one
SMILESO=C1C(Oc2ccccc2)C2CCC1C2(Cl)Cl
InChIInChI=1S/C13H12Cl2O2/c14-13(15)9-6-7-10(13)12(11(9)16)17-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2
InChIKeyXUXKHAISEOHMQA-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one (CID 91205718) is 7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one is O=C1C(Oc2ccccc2)C2CCC1C2(Cl)Cl.
What is the InChIKey of 7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one?
The InChIKey is XUXKHAISEOHMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O2/c14-13(15)9-6-7-10(13)12(11(9)16)17-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2.
What are the key properties of 7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one?
7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one has a molecular weight of 271.14 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 91205718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).