1-bromopropan-1-ol

C3H7BrO — CID 12887879

IUPAC1-bromopropan-1-ol
SMILESCCC(O)Br
InChIInChI=1S/C3H7BrO/c1-2-3(4)5/h3,5H,2H2,1H3
InChIKeyJCERKCRUSDOWLT-UHFFFAOYSA-N
MW138.99 g/mol
LogP1.11
Rot. Bonds1

About 1-bromopropan-1-ol

1-bromopropan-1-ol (PubChem CID 12887879) has the molecular formula C3H7BrO and a molecular weight of 138.99 g/mol. Its IUPAC name is 1-bromopropan-1-ol.

Molecular Properties

Compound Name1-bromopropan-1-ol
PubChem CID12887879
Molecular FormulaC3H7BrO
Molecular Weight138.99 g/mol
Exact Mass137.97
IUPAC Name1-bromopropan-1-ol
SMILESCCC(O)Br
InChIInChI=1S/C3H7BrO/c1-2-3(4)5/h3,5H,2H2,1H3
InChIKeyJCERKCRUSDOWLT-UHFFFAOYSA-N
XLogP1.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.99
LogP ≤ 51.11
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-bromopropan-1-ol?
The IUPAC name of 1-bromopropan-1-ol (CID 12887879) is 1-bromopropan-1-ol.
What is the SMILES notation for 1-bromopropan-1-ol?
The canonical SMILES for 1-bromopropan-1-ol is CCC(O)Br.
What is the InChIKey of 1-bromopropan-1-ol?
The InChIKey is JCERKCRUSDOWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BrO/c1-2-3(4)5/h3,5H,2H2,1H3.
What are the key properties of 1-bromopropan-1-ol?
1-bromopropan-1-ol has a molecular weight of 138.99 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropan-1-ol is sourced from PubChem (CID 12887879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).