1-bromobutan-2-ol

C4H9BrO — CID 520149

IUPAC1-bromobutan-2-ol
SMILESCCC(O)CBr
InChIInChI=1S/C4H9BrO/c1-2-4(6)3-5/h4,6H,2-3H2,1H3
InChIKeyDMRXISNUOWIOKV-UHFFFAOYSA-N
MW153.02 g/mol
LogP1.15
Rot. Bonds2

About 1-bromobutan-2-ol

1-bromobutan-2-ol (PubChem CID 520149) has the molecular formula C4H9BrO and a molecular weight of 153.02 g/mol. Its IUPAC name is 1-bromobutan-2-ol.

Molecular Properties

Compound Name1-bromobutan-2-ol
PubChem CID520149
Molecular FormulaC4H9BrO
Molecular Weight153.02 g/mol
Exact Mass151.98
IUPAC Name1-bromobutan-2-ol
SMILESCCC(O)CBr
InChIInChI=1S/C4H9BrO/c1-2-4(6)3-5/h4,6H,2-3H2,1H3
InChIKeyDMRXISNUOWIOKV-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromobutan-2-ol?
The IUPAC name of 1-bromobutan-2-ol (CID 520149) is 1-bromobutan-2-ol.
What is the SMILES notation for 1-bromobutan-2-ol?
The canonical SMILES for 1-bromobutan-2-ol is CCC(O)CBr.
What is the InChIKey of 1-bromobutan-2-ol?
The InChIKey is DMRXISNUOWIOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO/c1-2-4(6)3-5/h4,6H,2-3H2,1H3.
What are the key properties of 1-bromobutan-2-ol?
1-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 1-bromobutan-2-ol is sourced from PubChem (CID 520149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).