3-(bromomethyl)cycloheptene

C8H13Br — CID 138040915

IUPAC3-(bromomethyl)cycloheptene
SMILESBrCC1C=CCCCC1
InChIInChI=1S/C8H13Br/c9-7-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6-7H2
InChIKeyZVIQQJZUCPIJEX-UHFFFAOYSA-N
MW189.10 g/mol
LogP3.13
Rot. Bonds1

About 3-(bromomethyl)cycloheptene

3-(bromomethyl)cycloheptene (PubChem CID 138040915) has the molecular formula C8H13Br and a molecular weight of 189.10 g/mol. Its IUPAC name is 3-(bromomethyl)cycloheptene.

Molecular Properties

Compound Name3-(bromomethyl)cycloheptene
PubChem CID138040915
Molecular FormulaC8H13Br
Molecular Weight189.10 g/mol
Exact Mass188.02
IUPAC Name3-(bromomethyl)cycloheptene
SMILESBrCC1C=CCCCC1
InChIInChI=1S/C8H13Br/c9-7-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6-7H2
InChIKeyZVIQQJZUCPIJEX-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 53.13
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 3-(bromomethyl)cycloheptene?
The IUPAC name of 3-(bromomethyl)cycloheptene (CID 138040915) is 3-(bromomethyl)cycloheptene.
What is the SMILES notation for 3-(bromomethyl)cycloheptene?
The canonical SMILES for 3-(bromomethyl)cycloheptene is BrCC1C=CCCCC1.
What is the InChIKey of 3-(bromomethyl)cycloheptene?
The InChIKey is ZVIQQJZUCPIJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Br/c9-7-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6-7H2.
What are the key properties of 3-(bromomethyl)cycloheptene?
3-(bromomethyl)cycloheptene has a molecular weight of 189.10 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)cycloheptene is sourced from PubChem (CID 138040915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).