bromo acetate;ethane-1,2-diol

C4H9BrO4 — CID 88743999

IUPACbromo acetate;ethane-1,2-diol
SMILESCC(=O)OBr.OCCO
InChIInChI=1S/C2H3BrO2.C2H6O2/c1-2(4)5-3;3-1-2-4/h1H3;3-4H,1-2H2
InChIKeyOPNNSFUKCRTZNB-UHFFFAOYSA-N
MW201.02 g/mol
LogP-0.17
Rot. Bonds1

About bromo acetate;ethane-1,2-diol

bromo acetate;ethane-1,2-diol (PubChem CID 88743999) has the molecular formula C4H9BrO4 and a molecular weight of 201.02 g/mol. Its IUPAC name is bromo acetate;ethane-1,2-diol.

Molecular Properties

Compound Namebromo acetate;ethane-1,2-diol
PubChem CID88743999
Molecular FormulaC4H9BrO4
Molecular Weight201.02 g/mol
Exact Mass199.97
IUPAC Namebromo acetate;ethane-1,2-diol
SMILESCC(=O)OBr.OCCO
InChIInChI=1S/C2H3BrO2.C2H6O2/c1-2(4)5-3;3-1-2-4/h1H3;3-4H,1-2H2
InChIKeyOPNNSFUKCRTZNB-UHFFFAOYSA-N
XLogP-0.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.02
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

bis(ethane-1,2-diol);bis(propan-2-one)
CID 158462178
diiminoazanium;ethane-1,2-diol;methyl acetate
CID 138557087
ethane-1,2-diol;2-hydroxyethyl ethaneperoxoate
CID 174290784
strontium;ethane-1,2-diol;diacetate
CID 159361133
ethane-1,2-diol;propan-2-ol;propan-2-one
CID 129307519
acetic acid;azanide;ethane-1,2-diol;manganese;hydrofluoride
CID 174873923
N,N-dimethylacetamide;ethane-1,2-diol
CID 19046924
ethane-1,2-diol;trimethylsilyl 2-methylprop-2-enoate
CID 87381259
acetic acid;ethane-1,2-diol;phosphoric acid
CID 161248313
sodium;acetic acid;ethane-1,2-diol;acetate
CID 174903059
chloro acetate;2-(2-hydroxyethoxy)ethanol
CID 170842530
2,2-dimethoxypropane;ethane-1,2-diol;hydron;propan-2-one
CID 159261197

Frequently Asked Questions

What is the IUPAC name of bromo acetate;ethane-1,2-diol?
The IUPAC name of bromo acetate;ethane-1,2-diol (CID 88743999) is bromo acetate;ethane-1,2-diol.
What is the SMILES notation for bromo acetate;ethane-1,2-diol?
The canonical SMILES for bromo acetate;ethane-1,2-diol is CC(=O)OBr.OCCO.
What is the InChIKey of bromo acetate;ethane-1,2-diol?
The InChIKey is OPNNSFUKCRTZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3BrO2.C2H6O2/c1-2(4)5-3;3-1-2-4/h1H3;3-4H,1-2H2.
What are the key properties of bromo acetate;ethane-1,2-diol?
bromo acetate;ethane-1,2-diol has a molecular weight of 201.02 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromo acetate;ethane-1,2-diol is sourced from PubChem (CID 88743999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).