acetonitrile;ethane-1,2-diol;ethene

C6H13NO2 — CID 130408546

IUPACacetonitrile;ethane-1,2-diol;ethene
SMILESC=C.CC#N.OCCO
InChIInChI=1S/C2H3N.C2H6O2.C2H4/c1-2-3;3-1-2-4;1-2/h1H3;3-4H,1-2H2;1-2H2
InChIKeyZGAUWVXFFUAWAU-UHFFFAOYSA-N
MW131.17 g/mol
LogP0.30
Rot. Bonds1

About acetonitrile;ethane-1,2-diol;ethene

acetonitrile;ethane-1,2-diol;ethene (PubChem CID 130408546) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is acetonitrile;ethane-1,2-diol;ethene.

Molecular Properties

Compound Nameacetonitrile;ethane-1,2-diol;ethene
PubChem CID130408546
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Nameacetonitrile;ethane-1,2-diol;ethene
SMILESC=C.CC#N.OCCO
InChIInChI=1S/C2H3N.C2H6O2.C2H4/c1-2-3;3-1-2-4;1-2/h1H3;3-4H,1-2H2;1-2H2
InChIKeyZGAUWVXFFUAWAU-UHFFFAOYSA-N
XLogP0.30
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 173455151
ethane-1,2-diol;ethene
CID 173008703
(ethane-1,2-diol);ethene
CID 173372663
acetonitrile;azane;ethanol;hydrate
CID 173069491
acetonitrile;azane;ethanol
CID 87739333
ethane-1,2-diol;bis(propanenitrile);hydrate
CID 173496887
acetonitrile;triacontahydrate
CID 141398921
acetonitrile;3-methylbutan-1-ol;hydrate
CID 87881666
acetonitrile;3-methylbutan-1-ol
CID 161349190
ethane-1,2-diol;ethene;methoxymethane
CID 173052211
acetonitrile;hydrazine;2-(2-hydroxyethylamino)ethanol
CID 157432862
acetonitrile;guanidine
CID 158129797

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane-1,2-diol;ethene?
The IUPAC name of acetonitrile;ethane-1,2-diol;ethene (CID 130408546) is acetonitrile;ethane-1,2-diol;ethene.
What is the SMILES notation for acetonitrile;ethane-1,2-diol;ethene?
The canonical SMILES for acetonitrile;ethane-1,2-diol;ethene is C=C.CC#N.OCCO.
What is the InChIKey of acetonitrile;ethane-1,2-diol;ethene?
The InChIKey is ZGAUWVXFFUAWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.C2H6O2.C2H4/c1-2-3;3-1-2-4;1-2/h1H3;3-4H,1-2H2;1-2H2.
What are the key properties of acetonitrile;ethane-1,2-diol;ethene?
acetonitrile;ethane-1,2-diol;ethene has a molecular weight of 131.17 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethane-1,2-diol;ethene is sourced from PubChem (CID 130408546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).