2-chloroethylidenecycloheptane

C9H15Cl — CID 55298421

IUPAC2-chloroethylidenecycloheptane
SMILESClCC=C1CCCCCC1
InChIInChI=1S/C9H15Cl/c10-8-7-9-5-3-1-2-4-6-9/h7H,1-6,8H2
InChIKeyXWSHTPOVLKBQPM-UHFFFAOYSA-N
MW158.67 g/mol
LogP3.51
Rot. Bonds1

About 2-chloroethylidenecycloheptane

2-chloroethylidenecycloheptane (PubChem CID 55298421) has the molecular formula C9H15Cl and a molecular weight of 158.67 g/mol. Its IUPAC name is 2-chloroethylidenecycloheptane.

Molecular Properties

Compound Name2-chloroethylidenecycloheptane
PubChem CID55298421
Molecular FormulaC9H15Cl
Molecular Weight158.67 g/mol
Exact Mass158.09
IUPAC Name2-chloroethylidenecycloheptane
SMILESClCC=C1CCCCCC1
InChIInChI=1S/C9H15Cl/c10-8-7-9-5-3-1-2-4-6-9/h7H,1-6,8H2
InChIKeyXWSHTPOVLKBQPM-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.67
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethylidenecycloheptane?
The IUPAC name of 2-chloroethylidenecycloheptane (CID 55298421) is 2-chloroethylidenecycloheptane.
What is the SMILES notation for 2-chloroethylidenecycloheptane?
The canonical SMILES for 2-chloroethylidenecycloheptane is ClCC=C1CCCCCC1.
What is the InChIKey of 2-chloroethylidenecycloheptane?
The InChIKey is XWSHTPOVLKBQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl/c10-8-7-9-5-3-1-2-4-6-9/h7H,1-6,8H2.
What are the key properties of 2-chloroethylidenecycloheptane?
2-chloroethylidenecycloheptane has a molecular weight of 158.67 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethylidenecycloheptane is sourced from PubChem (CID 55298421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).