1-(chloromethyl)cycloheptene

C8H13Cl — CID 55303728

IUPAC1-(chloromethyl)cycloheptene
SMILESClCC1=CCCCCC1
InChIInChI=1S/C8H13Cl/c9-7-8-5-3-1-2-4-6-8/h5H,1-4,6-7H2
InChIKeyJFCNYULGKAYKMZ-UHFFFAOYSA-N
MW144.65 g/mol
LogP3.12
Rot. Bonds1

About 1-(chloromethyl)cycloheptene

1-(chloromethyl)cycloheptene (PubChem CID 55303728) has the molecular formula C8H13Cl and a molecular weight of 144.65 g/mol. Its IUPAC name is 1-(chloromethyl)cycloheptene.

Molecular Properties

Compound Name1-(chloromethyl)cycloheptene
PubChem CID55303728
Molecular FormulaC8H13Cl
Molecular Weight144.65 g/mol
Exact Mass144.07
IUPAC Name1-(chloromethyl)cycloheptene
SMILESClCC1=CCCCCC1
InChIInChI=1S/C8H13Cl/c9-7-8-5-3-1-2-4-6-8/h5H,1-4,6-7H2
InChIKeyJFCNYULGKAYKMZ-UHFFFAOYSA-N
XLogP3.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.65
LogP ≤ 53.12
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 1-(chloromethyl)cycloheptene?
The IUPAC name of 1-(chloromethyl)cycloheptene (CID 55303728) is 1-(chloromethyl)cycloheptene.
What is the SMILES notation for 1-(chloromethyl)cycloheptene?
The canonical SMILES for 1-(chloromethyl)cycloheptene is ClCC1=CCCCCC1.
What is the InChIKey of 1-(chloromethyl)cycloheptene?
The InChIKey is JFCNYULGKAYKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl/c9-7-8-5-3-1-2-4-6-8/h5H,1-4,6-7H2.
What are the key properties of 1-(chloromethyl)cycloheptene?
1-(chloromethyl)cycloheptene has a molecular weight of 144.65 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)cycloheptene is sourced from PubChem (CID 55303728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).