1,1-dibromopropan-2-ol

C3H6Br2O — CID 22395474

IUPAC1,1-dibromopropan-2-ol
SMILESCC(O)C(Br)Br
InChIInChI=1S/C3H6Br2O/c1-2(6)3(4)5/h2-3,6H,1H3
InChIKeyIHGHFMVCCDYILJ-UHFFFAOYSA-N
MW217.89 g/mol
LogP1.48
Rot. Bonds1

About 1,1-dibromopropan-2-ol

1,1-dibromopropan-2-ol (PubChem CID 22395474) has the molecular formula C3H6Br2O and a molecular weight of 217.89 g/mol. Its IUPAC name is 1,1-dibromopropan-2-ol.

Molecular Properties

Compound Name1,1-dibromopropan-2-ol
PubChem CID22395474
Molecular FormulaC3H6Br2O
Molecular Weight217.89 g/mol
Exact Mass215.88
IUPAC Name1,1-dibromopropan-2-ol
SMILESCC(O)C(Br)Br
InChIInChI=1S/C3H6Br2O/c1-2(6)3(4)5/h2-3,6H,1H3
InChIKeyIHGHFMVCCDYILJ-UHFFFAOYSA-N
XLogP1.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.89
LogP ≤ 51.48
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 1,1-dibromopropan-2-ol?
The IUPAC name of 1,1-dibromopropan-2-ol (CID 22395474) is 1,1-dibromopropan-2-ol.
What is the SMILES notation for 1,1-dibromopropan-2-ol?
The canonical SMILES for 1,1-dibromopropan-2-ol is CC(O)C(Br)Br.
What is the InChIKey of 1,1-dibromopropan-2-ol?
The InChIKey is IHGHFMVCCDYILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Br2O/c1-2(6)3(4)5/h2-3,6H,1H3.
What are the key properties of 1,1-dibromopropan-2-ol?
1,1-dibromopropan-2-ol has a molecular weight of 217.89 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromopropan-2-ol is sourced from PubChem (CID 22395474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).