2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane

C12H13ClO — CID 90346557

IUPAC2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane
SMILESCC1CC(c2cccc(Cl)c2)C2OC12
InChIInChI=1S/C12H13ClO/c1-7-5-10(12-11(7)14-12)8-3-2-4-9(13)6-8/h2-4,6-7,10-12H,5H2,1H3
InChIKeyNAZDUUMYUCTGKV-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.23
Rot. Bonds1

About 2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane

2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane (PubChem CID 90346557) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane
PubChem CID90346557
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane
SMILESCC1CC(c2cccc(Cl)c2)C2OC12
InChIInChI=1S/C12H13ClO/c1-7-5-10(12-11(7)14-12)8-3-2-4-9(13)6-8/h2-4,6-7,10-12H,5H2,1H3
InChIKeyNAZDUUMYUCTGKV-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of 2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane (CID 90346557) is 2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for 2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane is CC1CC(c2cccc(Cl)c2)C2OC12.
What is the InChIKey of 2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane?
The InChIKey is NAZDUUMYUCTGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-7-5-10(12-11(7)14-12)8-3-2-4-9(13)6-8/h2-4,6-7,10-12H,5H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane?
2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane has a molecular weight of 208.69 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 90346557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).