1-chloro-2-(chloromethyl)cycloheptene

C8H12Cl2 — CID 12632717

IUPAC1-chloro-2-(chloromethyl)cycloheptene
SMILESClCC1=C(Cl)CCCCC1
InChIInChI=1S/C8H12Cl2/c9-6-7-4-2-1-3-5-8(7)10/h1-6H2
InChIKeySAKJRFMCMANWSQ-UHFFFAOYSA-N
MW179.09 g/mol
LogP3.68
Rot. Bonds1

About 1-chloro-2-(chloromethyl)cycloheptene

1-chloro-2-(chloromethyl)cycloheptene (PubChem CID 12632717) has the molecular formula C8H12Cl2 and a molecular weight of 179.09 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)cycloheptene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)cycloheptene
PubChem CID12632717
Molecular FormulaC8H12Cl2
Molecular Weight179.09 g/mol
Exact Mass178.03
IUPAC Name1-chloro-2-(chloromethyl)cycloheptene
SMILESClCC1=C(Cl)CCCCC1
InChIInChI=1S/C8H12Cl2/c9-6-7-4-2-1-3-5-8(7)10/h1-6H2
InChIKeySAKJRFMCMANWSQ-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.09
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)cycloheptene?
The IUPAC name of 1-chloro-2-(chloromethyl)cycloheptene (CID 12632717) is 1-chloro-2-(chloromethyl)cycloheptene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)cycloheptene?
The canonical SMILES for 1-chloro-2-(chloromethyl)cycloheptene is ClCC1=C(Cl)CCCCC1.
What is the InChIKey of 1-chloro-2-(chloromethyl)cycloheptene?
The InChIKey is SAKJRFMCMANWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2/c9-6-7-4-2-1-3-5-8(7)10/h1-6H2.
What are the key properties of 1-chloro-2-(chloromethyl)cycloheptene?
1-chloro-2-(chloromethyl)cycloheptene has a molecular weight of 179.09 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)cycloheptene is sourced from PubChem (CID 12632717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).