2-(bromomethyl)butan-1-olate

C5H10BrO- — CID 59551650

IUPAC2-(bromomethyl)butan-1-olate
SMILESCCC(C[O-])CBr
InChIInChI=1S/C5H10BrO/c1-2-5(3-6)4-7/h5H,2-4H2,1H3/q-1
InChIKeyIPYVITZDRGZDDK-UHFFFAOYSA-N
MW166.04 g/mol
LogP0.77
Rot. Bonds3

About 2-(bromomethyl)butan-1-olate

2-(bromomethyl)butan-1-olate (PubChem CID 59551650) has the molecular formula C5H10BrO- and a molecular weight of 166.04 g/mol. Its IUPAC name is 2-(bromomethyl)butan-1-olate.

Molecular Properties

Compound Name2-(bromomethyl)butan-1-olate
PubChem CID59551650
Molecular FormulaC5H10BrO-
Molecular Weight166.04 g/mol
Exact Mass164.99
IUPAC Name2-(bromomethyl)butan-1-olate
SMILESCCC(C[O-])CBr
InChIInChI=1S/C5H10BrO/c1-2-5(3-6)4-7/h5H,2-4H2,1H3/q-1
InChIKeyIPYVITZDRGZDDK-UHFFFAOYSA-N
XLogP0.77
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.04
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)butan-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)butan-1-olate?
The IUPAC name of 2-(bromomethyl)butan-1-olate (CID 59551650) is 2-(bromomethyl)butan-1-olate.
What is the SMILES notation for 2-(bromomethyl)butan-1-olate?
The canonical SMILES for 2-(bromomethyl)butan-1-olate is CCC(C[O-])CBr.
What is the InChIKey of 2-(bromomethyl)butan-1-olate?
The InChIKey is IPYVITZDRGZDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrO/c1-2-5(3-6)4-7/h5H,2-4H2,1H3/q-1.
What are the key properties of 2-(bromomethyl)butan-1-olate?
2-(bromomethyl)butan-1-olate has a molecular weight of 166.04 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)butan-1-olate is sourced from PubChem (CID 59551650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).