1-bromo-3-methylcyclobutane

C5H9Br — CID 14372773

IUPAC1-bromo-3-methylcyclobutane
SMILESCC1CC(Br)C1
InChIInChI=1S/C5H9Br/c1-4-2-5(6)3-4/h4-5H,2-3H2,1H3
InChIKeyDMOUTVAELOBPGU-UHFFFAOYSA-N
MW149.03 g/mol
LogP2.18
Rot. Bonds

About 1-bromo-3-methylcyclobutane

1-bromo-3-methylcyclobutane (PubChem CID 14372773) has the molecular formula C5H9Br and a molecular weight of 149.03 g/mol. Its IUPAC name is 1-bromo-3-methylcyclobutane.

Molecular Properties

Compound Name1-bromo-3-methylcyclobutane
PubChem CID14372773
Molecular FormulaC5H9Br
Molecular Weight149.03 g/mol
Exact Mass147.99
IUPAC Name1-bromo-3-methylcyclobutane
SMILESCC1CC(Br)C1
InChIInChI=1S/C5H9Br/c1-4-2-5(6)3-4/h4-5H,2-3H2,1H3
InChIKeyDMOUTVAELOBPGU-UHFFFAOYSA-N
XLogP2.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.03
LogP ≤ 52.18
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-methylcyclobutane?
The IUPAC name of 1-bromo-3-methylcyclobutane (CID 14372773) is 1-bromo-3-methylcyclobutane.
What is the SMILES notation for 1-bromo-3-methylcyclobutane?
The canonical SMILES for 1-bromo-3-methylcyclobutane is CC1CC(Br)C1.
What is the InChIKey of 1-bromo-3-methylcyclobutane?
The InChIKey is DMOUTVAELOBPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Br/c1-4-2-5(6)3-4/h4-5H,2-3H2,1H3.
What are the key properties of 1-bromo-3-methylcyclobutane?
1-bromo-3-methylcyclobutane has a molecular weight of 149.03 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylcyclobutane is sourced from PubChem (CID 14372773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).