1-bromo-3-methylbicyclo[1.1.0]butane

C5H7Br — CID 13300168

IUPAC1-bromo-3-methylbicyclo[1.1.0]butane
SMILESCC12CC1(Br)C2
InChIInChI=1S/C5H7Br/c1-4-2-5(4,6)3-4/h2-3H2,1H3
InChIKeyVRPTVRQYXVOBQK-UHFFFAOYSA-N
MW147.01 g/mol
LogP1.93
Rot. Bonds

About 1-bromo-3-methylbicyclo[1.1.0]butane

1-bromo-3-methylbicyclo[1.1.0]butane (PubChem CID 13300168) has the molecular formula C5H7Br and a molecular weight of 147.01 g/mol. Its IUPAC name is 1-bromo-3-methylbicyclo[1.1.0]butane.

Molecular Properties

Compound Name1-bromo-3-methylbicyclo[1.1.0]butane
PubChem CID13300168
Molecular FormulaC5H7Br
Molecular Weight147.01 g/mol
Exact Mass145.97
IUPAC Name1-bromo-3-methylbicyclo[1.1.0]butane
SMILESCC12CC1(Br)C2
InChIInChI=1S/C5H7Br/c1-4-2-5(4,6)3-4/h2-3H2,1H3
InChIKeyVRPTVRQYXVOBQK-UHFFFAOYSA-N
XLogP1.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.01
LogP ≤ 51.93
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-bromo-3-methylbicyclo[1.1.0]butane?
The IUPAC name of 1-bromo-3-methylbicyclo[1.1.0]butane (CID 13300168) is 1-bromo-3-methylbicyclo[1.1.0]butane.
What is the SMILES notation for 1-bromo-3-methylbicyclo[1.1.0]butane?
The canonical SMILES for 1-bromo-3-methylbicyclo[1.1.0]butane is CC12CC1(Br)C2.
What is the InChIKey of 1-bromo-3-methylbicyclo[1.1.0]butane?
The InChIKey is VRPTVRQYXVOBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Br/c1-4-2-5(4,6)3-4/h2-3H2,1H3.
What are the key properties of 1-bromo-3-methylbicyclo[1.1.0]butane?
1-bromo-3-methylbicyclo[1.1.0]butane has a molecular weight of 147.01 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbicyclo[1.1.0]butane is sourced from PubChem (CID 13300168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).