2-bromo-1-phenylpropane-1,3-diol

C9H11BrO2 — CID 21270529

IUPAC2-bromo-1-phenylpropane-1,3-diol
SMILESOCC(Br)C(O)c1ccccc1
InChIInChI=1S/C9H11BrO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6H2
InChIKeyPRAAUCGHEXPEEI-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.48
Rot. Bonds3

About 2-bromo-1-phenylpropane-1,3-diol

2-bromo-1-phenylpropane-1,3-diol (PubChem CID 21270529) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 2-bromo-1-phenylpropane-1,3-diol.

Molecular Properties

Compound Name2-bromo-1-phenylpropane-1,3-diol
PubChem CID21270529
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name2-bromo-1-phenylpropane-1,3-diol
SMILESOCC(Br)C(O)c1ccccc1
InChIInChI=1S/C9H11BrO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6H2
InChIKeyPRAAUCGHEXPEEI-UHFFFAOYSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-1-phenylpropane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-2,3-dibromo-3-phenylpropan-1-ol
CID 11300855
1,2-diphenylethane-1,2-diol
CID 159073808
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
benzene;2-phenylethane-1,1,2-triol
CID 174439943
(2S,5S)-2,5-diphenylhexane-1,6-diol
CID 102169365
[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 173093688
(1S)-1,2,2-triphenylethanol
CID 38988933
1,2,3-triphenylpropane-1,3-diol
CID 59738959
(1R,2S,3S,4S,5S,6R)-1,6-diphenylhexane-1,2,3,4,5,6-hexol
CID 134931219
(1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol
CID 10774811

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylpropane-1,3-diol?
The IUPAC name of 2-bromo-1-phenylpropane-1,3-diol (CID 21270529) is 2-bromo-1-phenylpropane-1,3-diol.
What is the SMILES notation for 2-bromo-1-phenylpropane-1,3-diol?
The canonical SMILES for 2-bromo-1-phenylpropane-1,3-diol is OCC(Br)C(O)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylpropane-1,3-diol?
The InChIKey is PRAAUCGHEXPEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6H2.
What are the key properties of 2-bromo-1-phenylpropane-1,3-diol?
2-bromo-1-phenylpropane-1,3-diol has a molecular weight of 231.09 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylpropane-1,3-diol is sourced from PubChem (CID 21270529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).