1-bromoethane-1,2-diol

C2H5BrO2 — CID 11829546

IUPAC1-bromoethane-1,2-diol
SMILESOCC(O)Br
InChIInChI=1S/C2H5BrO2/c3-2(5)1-4/h2,4-5H,1H2
InChIKeyNZADTCVJTWKIBS-UHFFFAOYSA-N
MW140.96 g/mol
LogP-0.31
Rot. Bonds1

About 1-bromoethane-1,2-diol

1-bromoethane-1,2-diol (PubChem CID 11829546) has the molecular formula C2H5BrO2 and a molecular weight of 140.96 g/mol. Its IUPAC name is 1-bromoethane-1,2-diol.

Molecular Properties

Compound Name1-bromoethane-1,2-diol
PubChem CID11829546
Molecular FormulaC2H5BrO2
Molecular Weight140.96 g/mol
Exact Mass139.95
IUPAC Name1-bromoethane-1,2-diol
SMILESOCC(O)Br
InChIInChI=1S/C2H5BrO2/c3-2(5)1-4/h2,4-5H,1H2
InChIKeyNZADTCVJTWKIBS-UHFFFAOYSA-N
XLogP-0.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.96
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromoethanol
CID 10898
2-Bromoethanol-1,1,2,2-d4
CID 12359290
Tribromoethanol alcohol
CID 57008547
2-Bromo(~13~C_2_)ethan-1-ol
CID 12359291
2-Bromoethyloxidanium
CID 134974175
2-Bromo-2,2-dideuterioethanol
CID 12359287
2-Bromo-1,1-dideuterioethanol
CID 12359288
Ethane-1,2-diol;hydrobromide
CID 20251461
1,2-Dibromoethane-1,2-diol
CID 20358821
2-Bromo-2-methoxyethanol
CID 23558670
2-(Bromomethoxy)ethanol
CID 53813780
1-Bromo-2-tritiooxyethane
CID 60128520

Frequently Asked Questions

What is the IUPAC name of 1-bromoethane-1,2-diol?
The IUPAC name of 1-bromoethane-1,2-diol (CID 11829546) is 1-bromoethane-1,2-diol.
What is the SMILES notation for 1-bromoethane-1,2-diol?
The canonical SMILES for 1-bromoethane-1,2-diol is OCC(O)Br.
What is the InChIKey of 1-bromoethane-1,2-diol?
The InChIKey is NZADTCVJTWKIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5BrO2/c3-2(5)1-4/h2,4-5H,1H2.
What are the key properties of 1-bromoethane-1,2-diol?
1-bromoethane-1,2-diol has a molecular weight of 140.96 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethane-1,2-diol is sourced from PubChem (CID 11829546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).