1-bromopropane-1,1-diol

C3H7BrO2 — CID 19033834

IUPAC1-bromopropane-1,1-diol
SMILESCCC(O)(O)Br
InChIInChI=1S/C3H7BrO2/c1-2-3(4,5)6/h5-6H,2H2,1H3
InChIKeyQFFFXGJRVBTPCW-UHFFFAOYSA-N
MW154.99 g/mol
LogP0.43
Rot. Bonds1

About 1-bromopropane-1,1-diol

1-bromopropane-1,1-diol (PubChem CID 19033834) has the molecular formula C3H7BrO2 and a molecular weight of 154.99 g/mol. Its IUPAC name is 1-bromopropane-1,1-diol.

Molecular Properties

Compound Name1-bromopropane-1,1-diol
PubChem CID19033834
Molecular FormulaC3H7BrO2
Molecular Weight154.99 g/mol
Exact Mass153.96
IUPAC Name1-bromopropane-1,1-diol
SMILESCCC(O)(O)Br
InChIInChI=1S/C3H7BrO2/c1-2-3(4,5)6/h5-6H,2H2,1H3
InChIKeyQFFFXGJRVBTPCW-UHFFFAOYSA-N
XLogP0.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.99
LogP ≤ 50.43
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-bromopropane-1,1-diol?
The IUPAC name of 1-bromopropane-1,1-diol (CID 19033834) is 1-bromopropane-1,1-diol.
What is the SMILES notation for 1-bromopropane-1,1-diol?
The canonical SMILES for 1-bromopropane-1,1-diol is CCC(O)(O)Br.
What is the InChIKey of 1-bromopropane-1,1-diol?
The InChIKey is QFFFXGJRVBTPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BrO2/c1-2-3(4,5)6/h5-6H,2H2,1H3.
What are the key properties of 1-bromopropane-1,1-diol?
1-bromopropane-1,1-diol has a molecular weight of 154.99 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane-1,1-diol is sourced from PubChem (CID 19033834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).