sodium 1-bromoethanolate

C2H4BrNaO — CID 175602904

IUPACsodium 1-bromoethanolate
SMILESCC([O-])Br.[Na+]
InChIInChI=1S/C2H4BrO.Na/c1-2(3)4;/h2H,1H3;/q-1;+1
InChIKeyRQHDOZLXNVXRRA-UHFFFAOYSA-N
MW146.95 g/mol
LogP-2.91
Rot. Bonds

About sodium 1-bromoethanolate

sodium 1-bromoethanolate (PubChem CID 175602904) has the molecular formula C2H4BrNaO and a molecular weight of 146.95 g/mol. Its IUPAC name is sodium 1-bromoethanolate.

Molecular Properties

Compound Namesodium 1-bromoethanolate
PubChem CID175602904
Molecular FormulaC2H4BrNaO
Molecular Weight146.95 g/mol
Exact Mass145.93
IUPAC Namesodium 1-bromoethanolate
SMILESCC([O-])Br.[Na+]
InChIInChI=1S/C2H4BrO.Na/c1-2(3)4;/h2H,1H3;/q-1;+1
InChIKeyRQHDOZLXNVXRRA-UHFFFAOYSA-N
XLogP-2.91
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.95
LogP ≤ 5-2.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 sodium 1-bromoethanolate?
The IUPAC name of sodium 1-bromoethanolate (CID 175602904) is sodium 1-bromoethanolate.
What is the SMILES notation for sodium 1-bromoethanolate?
The canonical SMILES for sodium 1-bromoethanolate is CC([O-])Br.[Na+].
What is the InChIKey of sodium 1-bromoethanolate?
The InChIKey is RQHDOZLXNVXRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4BrO.Na/c1-2(3)4;/h2H,1H3;/q-1;+1.
What are the key properties of sodium 1-bromoethanolate?
sodium 1-bromoethanolate has a molecular weight of 146.95 g/mol, XLogP of -2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-bromoethanolate is sourced from PubChem (CID 175602904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).