2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane

C8H7ClO — CID 175076154

IUPAC2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane
SMILESC1CO1.Clc1cc2ccc1-2
InChIInChI=1S/C6H3Cl.C2H4O/c7-6-3-4-1-2-5(4)6;1-2-3-1/h1-3H;1-2H2
InChIKeyPKQIPCMOPPZWRV-UHFFFAOYSA-N
MW154.60 g/mol
LogP2.34
Rot. Bonds

About 2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane

2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane (PubChem CID 175076154) has the molecular formula C8H7ClO and a molecular weight of 154.60 g/mol. Its IUPAC name is 2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane.

Molecular Properties

Compound Name2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane
PubChem CID175076154
Molecular FormulaC8H7ClO
Molecular Weight154.60 g/mol
Exact Mass154.02
IUPAC Name2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane
SMILESC1CO1.Clc1cc2ccc1-2
InChIInChI=1S/C6H3Cl.C2H4O/c7-6-3-4-1-2-5(4)6;1-2-3-1/h1-3H;1-2H2
InChIKeyPKQIPCMOPPZWRV-UHFFFAOYSA-N
XLogP2.34
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 52.34
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-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane?
The IUPAC name of 2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane (CID 175076154) is 2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane.
What is the SMILES notation for 2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane?
The canonical SMILES for 2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane is C1CO1.Clc1cc2ccc1-2.
What is the InChIKey of 2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane?
The InChIKey is PKQIPCMOPPZWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl.C2H4O/c7-6-3-4-1-2-5(4)6;1-2-3-1/h1-3H;1-2H2.
What are the key properties of 2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane?
2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane has a molecular weight of 154.60 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobicyclo[2.2.0]hexa-1,3,5-triene;oxirane is sourced from PubChem (CID 175076154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).