1,2-dibromopropane-1,1-diol

C3H6Br2O2 — CID 87753649

IUPAC1,2-dibromopropane-1,1-diol
SMILESCC(Br)C(O)(O)Br
InChIInChI=1S/C3H6Br2O2/c1-2(4)3(5,6)7/h2,6-7H,1H3
InChIKeyBNMJYUBGGYFLEK-UHFFFAOYSA-N
MW233.89 g/mol
LogP0.80
Rot. Bonds1

About 1,2-dibromopropane-1,1-diol

1,2-dibromopropane-1,1-diol (PubChem CID 87753649) has the molecular formula C3H6Br2O2 and a molecular weight of 233.89 g/mol. Its IUPAC name is 1,2-dibromopropane-1,1-diol.

Molecular Properties

Compound Name1,2-dibromopropane-1,1-diol
PubChem CID87753649
Molecular FormulaC3H6Br2O2
Molecular Weight233.89 g/mol
Exact Mass231.87
IUPAC Name1,2-dibromopropane-1,1-diol
SMILESCC(Br)C(O)(O)Br
InChIInChI=1S/C3H6Br2O2/c1-2(4)3(5,6)7/h2,6-7H,1H3
InChIKeyBNMJYUBGGYFLEK-UHFFFAOYSA-N
XLogP0.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.89
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromopropane-1,1-diol?
The IUPAC name of 1,2-dibromopropane-1,1-diol (CID 87753649) is 1,2-dibromopropane-1,1-diol.
What is the SMILES notation for 1,2-dibromopropane-1,1-diol?
The canonical SMILES for 1,2-dibromopropane-1,1-diol is CC(Br)C(O)(O)Br.
What is the InChIKey of 1,2-dibromopropane-1,1-diol?
The InChIKey is BNMJYUBGGYFLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Br2O2/c1-2(4)3(5,6)7/h2,6-7H,1H3.
What are the key properties of 1,2-dibromopropane-1,1-diol?
1,2-dibromopropane-1,1-diol has a molecular weight of 233.89 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromopropane-1,1-diol is sourced from PubChem (CID 87753649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).