3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene

C8H9Br — CID 163529142

IUPAC3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene
SMILESBrCC1=CC2CC2C=C1
InChIInChI=1S/C8H9Br/c9-5-6-1-2-7-4-8(7)3-6/h1-3,7-8H,4-5H2
InChIKeyDRKIBAPSPMBSGJ-UHFFFAOYSA-N
MW185.06 g/mol
LogP2.51
Rot. Bonds1

About 3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene

3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene (PubChem CID 163529142) has the molecular formula C8H9Br and a molecular weight of 185.06 g/mol. Its IUPAC name is 3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene
PubChem CID163529142
Molecular FormulaC8H9Br
Molecular Weight185.06 g/mol
Exact Mass183.99
IUPAC Name3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene
SMILESBrCC1=CC2CC2C=C1
InChIInChI=1S/C8H9Br/c9-5-6-1-2-7-4-8(7)3-6/h1-3,7-8H,4-5H2
InChIKeyDRKIBAPSPMBSGJ-UHFFFAOYSA-N
XLogP2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 52.51
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 3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene (CID 163529142) is 3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene is BrCC1=CC2CC2C=C1.
What is the InChIKey of 3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is DRKIBAPSPMBSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br/c9-5-6-1-2-7-4-8(7)3-6/h1-3,7-8H,4-5H2.
What are the key properties of 3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene?
3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 185.06 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)bicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 163529142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).