1-bromo-3-methylidenepentane

C6H11Br — CID 13237176

IUPAC1-bromo-3-methylidenepentane
SMILESC=C(CC)CCBr
InChIInChI=1S/C6H11Br/c1-3-6(2)4-5-7/h2-5H2,1H3
InChIKeyHXLKPGIKMOTKCC-UHFFFAOYSA-N
MW163.06 g/mol
LogP2.74
Rot. Bonds3

About 1-bromo-3-methylidenepentane

1-bromo-3-methylidenepentane (PubChem CID 13237176) has the molecular formula C6H11Br and a molecular weight of 163.06 g/mol. Its IUPAC name is 1-bromo-3-methylidenepentane.

Molecular Properties

Compound Name1-bromo-3-methylidenepentane
PubChem CID13237176
Molecular FormulaC6H11Br
Molecular Weight163.06 g/mol
Exact Mass162.00
IUPAC Name1-bromo-3-methylidenepentane
SMILESC=C(CC)CCBr
InChIInChI=1S/C6H11Br/c1-3-6(2)4-5-7/h2-5H2,1H3
InChIKeyHXLKPGIKMOTKCC-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.06
LogP ≤ 52.74
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 1-bromo-3-methylidenepentane?
The IUPAC name of 1-bromo-3-methylidenepentane (CID 13237176) is 1-bromo-3-methylidenepentane.
What is the SMILES notation for 1-bromo-3-methylidenepentane?
The canonical SMILES for 1-bromo-3-methylidenepentane is C=C(CC)CCBr.
What is the InChIKey of 1-bromo-3-methylidenepentane?
The InChIKey is HXLKPGIKMOTKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Br/c1-3-6(2)4-5-7/h2-5H2,1H3.
What are the key properties of 1-bromo-3-methylidenepentane?
1-bromo-3-methylidenepentane has a molecular weight of 163.06 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylidenepentane is sourced from PubChem (CID 13237176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).