2-bromopropane-1,3-diol

C3H7BrO2 — CID 10219554

IUPAC2-bromopropane-1,3-diol
SMILESOCC(Br)CO
InChIInChI=1S/C3H7BrO2/c4-3(1-5)2-6/h3,5-6H,1-2H2
InChIKeyHULFLYYUFHXCLJ-UHFFFAOYSA-N
MW154.99 g/mol
LogP-0.27
Rot. Bonds2

About 2-bromopropane-1,3-diol

2-bromopropane-1,3-diol (PubChem CID 10219554) has the molecular formula C3H7BrO2 and a molecular weight of 154.99 g/mol. Its IUPAC name is 2-bromopropane-1,3-diol.

Molecular Properties

Compound Name2-bromopropane-1,3-diol
PubChem CID10219554
Molecular FormulaC3H7BrO2
Molecular Weight154.99 g/mol
Exact Mass153.96
IUPAC Name2-bromopropane-1,3-diol
SMILESOCC(Br)CO
InChIInChI=1S/C3H7BrO2/c4-3(1-5)2-6/h3,5-6H,1-2H2
InChIKeyHULFLYYUFHXCLJ-UHFFFAOYSA-N
XLogP-0.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.99
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-bromopropane-1,3-diol?
The IUPAC name of 2-bromopropane-1,3-diol (CID 10219554) is 2-bromopropane-1,3-diol.
What is the SMILES notation for 2-bromopropane-1,3-diol?
The canonical SMILES for 2-bromopropane-1,3-diol is OCC(Br)CO.
What is the InChIKey of 2-bromopropane-1,3-diol?
The InChIKey is HULFLYYUFHXCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BrO2/c4-3(1-5)2-6/h3,5-6H,1-2H2.
What are the key properties of 2-bromopropane-1,3-diol?
2-bromopropane-1,3-diol has a molecular weight of 154.99 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropane-1,3-diol is sourced from PubChem (CID 10219554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).