3-bromopropane-1,2-diol;prop-1-en-2-olate

C6H12BrO3- — CID 18506362

IUPAC3-bromopropane-1,2-diol;prop-1-en-2-olate
SMILESC=C(C)[O-].OCC(O)CBr
InChIInChI=1S/C3H7BrO2.C3H6O/c4-1-3(6)2-5;1-3(2)4/h3,5-6H,1-2H2;4H,1H2,2H3/p-1
InChIKeyMIOPLMOCDFOKBN-UHFFFAOYSA-M
MW212.06 g/mol
LogP-0.39
Rot. Bonds2

About 3-bromopropane-1,2-diol;prop-1-en-2-olate

3-bromopropane-1,2-diol;prop-1-en-2-olate (PubChem CID 18506362) has the molecular formula C6H12BrO3- and a molecular weight of 212.06 g/mol. Its IUPAC name is 3-bromopropane-1,2-diol;prop-1-en-2-olate.

Molecular Properties

Compound Name3-bromopropane-1,2-diol;prop-1-en-2-olate
PubChem CID18506362
Molecular FormulaC6H12BrO3-
Molecular Weight212.06 g/mol
Exact Mass211.00
IUPAC Name3-bromopropane-1,2-diol;prop-1-en-2-olate
SMILESC=C(C)[O-].OCC(O)CBr
InChIInChI=1S/C3H7BrO2.C3H6O/c4-1-3(6)2-5;1-3(2)4/h3,5-6H,1-2H2;4H,1H2,2H3/p-1
InChIKeyMIOPLMOCDFOKBN-UHFFFAOYSA-M
XLogP-0.39
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.06
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropane-1,2-diol;prop-1-en-2-olate?
The IUPAC name of 3-bromopropane-1,2-diol;prop-1-en-2-olate (CID 18506362) is 3-bromopropane-1,2-diol;prop-1-en-2-olate.
What is the SMILES notation for 3-bromopropane-1,2-diol;prop-1-en-2-olate?
The canonical SMILES for 3-bromopropane-1,2-diol;prop-1-en-2-olate is C=C(C)[O-].OCC(O)CBr.
What is the InChIKey of 3-bromopropane-1,2-diol;prop-1-en-2-olate?
The InChIKey is MIOPLMOCDFOKBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7BrO2.C3H6O/c4-1-3(6)2-5;1-3(2)4/h3,5-6H,1-2H2;4H,1H2,2H3/p-1.
What are the key properties of 3-bromopropane-1,2-diol;prop-1-en-2-olate?
3-bromopropane-1,2-diol;prop-1-en-2-olate has a molecular weight of 212.06 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropane-1,2-diol;prop-1-en-2-olate is sourced from PubChem (CID 18506362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).