4-bromobutan-2-ol

C4H9BrO — CID 13111845

IUPAC4-bromobutan-2-ol
SMILESCC(O)CCBr
InChIInChI=1S/C4H9BrO/c1-4(6)2-3-5/h4,6H,2-3H2,1H3
InChIKeyKHZTWUIVCAAVDC-UHFFFAOYSA-N
MW153.02 g/mol
LogP1.15
Rot. Bonds2

About 4-bromobutan-2-ol

4-bromobutan-2-ol (PubChem CID 13111845) has the molecular formula C4H9BrO and a molecular weight of 153.02 g/mol. Its IUPAC name is 4-bromobutan-2-ol.

Molecular Properties

Compound Name4-bromobutan-2-ol
PubChem CID13111845
Molecular FormulaC4H9BrO
Molecular Weight153.02 g/mol
Exact Mass151.98
IUPAC Name4-bromobutan-2-ol
SMILESCC(O)CCBr
InChIInChI=1S/C4H9BrO/c1-4(6)2-3-5/h4,6H,2-3H2,1H3
InChIKeyKHZTWUIVCAAVDC-UHFFFAOYSA-N
XLogP1.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.02
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromobutan-2-ol 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 4-bromobutan-2-ol?
The IUPAC name of 4-bromobutan-2-ol (CID 13111845) is 4-bromobutan-2-ol.
What is the SMILES notation for 4-bromobutan-2-ol?
The canonical SMILES for 4-bromobutan-2-ol is CC(O)CCBr.
What is the InChIKey of 4-bromobutan-2-ol?
The InChIKey is KHZTWUIVCAAVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO/c1-4(6)2-3-5/h4,6H,2-3H2,1H3.
What are the key properties of 4-bromobutan-2-ol?
4-bromobutan-2-ol has a molecular weight of 153.02 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutan-2-ol is sourced from PubChem (CID 13111845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).