1-bromopropane-1,2,3-triol

C3H7BrO3 — CID 22418601

IUPAC1-bromopropane-1,2,3-triol
SMILESOCC(O)C(O)Br
InChIInChI=1S/C3H7BrO3/c4-3(7)2(6)1-5/h2-3,5-7H,1H2
InChIKeyCJJWIYYXNRTAKY-UHFFFAOYSA-N
MW170.99 g/mol
LogP-0.95
Rot. Bonds2

About 1-bromopropane-1,2,3-triol

1-bromopropane-1,2,3-triol (PubChem CID 22418601) has the molecular formula C3H7BrO3 and a molecular weight of 170.99 g/mol. Its IUPAC name is 1-bromopropane-1,2,3-triol.

Molecular Properties

Compound Name1-bromopropane-1,2,3-triol
PubChem CID22418601
Molecular FormulaC3H7BrO3
Molecular Weight170.99 g/mol
Exact Mass169.96
IUPAC Name1-bromopropane-1,2,3-triol
SMILESOCC(O)C(O)Br
InChIInChI=1S/C3H7BrO3/c4-3(7)2(6)1-5/h2-3,5-7H,1H2
InChIKeyCJJWIYYXNRTAKY-UHFFFAOYSA-N
XLogP-0.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.99
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-bromopropane-1,2,3-triol?
The IUPAC name of 1-bromopropane-1,2,3-triol (CID 22418601) is 1-bromopropane-1,2,3-triol.
What is the SMILES notation for 1-bromopropane-1,2,3-triol?
The canonical SMILES for 1-bromopropane-1,2,3-triol is OCC(O)C(O)Br.
What is the InChIKey of 1-bromopropane-1,2,3-triol?
The InChIKey is CJJWIYYXNRTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BrO3/c4-3(7)2(6)1-5/h2-3,5-7H,1H2.
What are the key properties of 1-bromopropane-1,2,3-triol?
1-bromopropane-1,2,3-triol has a molecular weight of 170.99 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane-1,2,3-triol is sourced from PubChem (CID 22418601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).