2-bromobutan-1-ol

C4H9BrO — CID 13398829

IUPAC2-bromobutan-1-ol
SMILESCCC(Br)CO
InChIInChI=1S/C4H9BrO/c1-2-4(5)3-6/h4,6H,2-3H2,1H3
InChIKeyLMEOVPMTQBNCFK-UHFFFAOYSA-N
MW153.02 g/mol
LogP1.15
Rot. Bonds2

About 2-bromobutan-1-ol

2-bromobutan-1-ol (PubChem CID 13398829) has the molecular formula C4H9BrO and a molecular weight of 153.02 g/mol. Its IUPAC name is 2-bromobutan-1-ol.

Molecular Properties

Compound Name2-bromobutan-1-ol
PubChem CID13398829
Molecular FormulaC4H9BrO
Molecular Weight153.02 g/mol
Exact Mass151.98
IUPAC Name2-bromobutan-1-ol
SMILESCCC(Br)CO
InChIInChI=1S/C4H9BrO/c1-2-4(5)3-6/h4,6H,2-3H2,1H3
InChIKeyLMEOVPMTQBNCFK-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 2-bromobutan-1-ol?
The IUPAC name of 2-bromobutan-1-ol (CID 13398829) is 2-bromobutan-1-ol.
What is the SMILES notation for 2-bromobutan-1-ol?
The canonical SMILES for 2-bromobutan-1-ol is CCC(Br)CO.
What is the InChIKey of 2-bromobutan-1-ol?
The InChIKey is LMEOVPMTQBNCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO/c1-2-4(5)3-6/h4,6H,2-3H2,1H3.
What are the key properties of 2-bromobutan-1-ol?
2-bromobutan-1-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 2-bromobutan-1-ol is sourced from PubChem (CID 13398829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).