1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane

C12H13ClO — CID 13437790

IUPAC1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane
SMILESClc1ccc(C23CCCCC2O3)cc1
InChIInChI=1S/C12H13ClO/c13-10-6-4-9(5-7-10)12-8-2-1-3-11(12)14-12/h4-7,11H,1-3,8H2
InChIKeyIGQSBYQEBJGUJM-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.51
Rot. Bonds1

About 1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane

1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 13437790) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID13437790
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane
SMILESClc1ccc(C23CCCCC2O3)cc1
InChIInChI=1S/C12H13ClO/c13-10-6-4-9(5-7-10)12-8-2-1-3-11(12)14-12/h4-7,11H,1-3,8H2
InChIKeyIGQSBYQEBJGUJM-UHFFFAOYSA-N
XLogP3.51
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-chlorophenyl)oxolan-2-yl]piperidine;hydrochloride
CID 10402631
1-naphthalen-1-yl-7-oxabicyclo[4.1.0]heptane
CID 15441962
1-chloro-4-[1-[1-(4-chlorophenyl)cyclobutyl]cyclobutyl]benzene
CID 91148792
1-[1-(4-chlorophenyl)cyclopentyl]ethanamine
CID 83691849
1-(1-tert-butylcyclohexyl)-4-chlorobenzene
CID 59590193
1-(4-chlorophenyl)cyclopentan-1-amine;hydrochloride
CID 47002947
1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
CID 4694469
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-amine
CID 67947740
(4aR,4bS,8aS,9aS)-9-(4-chlorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-9-ol
CID 92533358
1-chloro-4-[1-(difluoromethyl)cyclohexyl]benzene
CID 84728475
N-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-methylcyclopentanamine
CID 23292614

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane (CID 13437790) is 1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane is Clc1ccc(C23CCCCC2O3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is IGQSBYQEBJGUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c13-10-6-4-9(5-7-10)12-8-2-1-3-11(12)14-12/h4-7,11H,1-3,8H2.
What are the key properties of 1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane?
1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 208.69 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 13437790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).