ethanol;propanenitrile;hydrate

C5H13NO2 — CID 158101075

IUPACethanol;propanenitrile;hydrate
SMILESCCC#N.CCO.O
InChIInChI=1S/C3H5N.C2H6O.H2O/c1-2-3-4;1-2-3;/h2H2,1H3;3H,2H2,1H3;1H2
InChIKeyFPGKAOJKGQSKMY-UHFFFAOYSA-N
MW119.16 g/mol
LogP0.09
Rot. Bonds

About ethanol;propanenitrile;hydrate

ethanol;propanenitrile;hydrate (PubChem CID 158101075) has the molecular formula C5H13NO2 and a molecular weight of 119.16 g/mol. Its IUPAC name is ethanol;propanenitrile;hydrate.

Molecular Properties

Compound Nameethanol;propanenitrile;hydrate
PubChem CID158101075
Molecular FormulaC5H13NO2
Molecular Weight119.16 g/mol
Exact Mass119.09
IUPAC Nameethanol;propanenitrile;hydrate
SMILESCCC#N.CCO.O
InChIInChI=1S/C3H5N.C2H6O.H2O/c1-2-3-4;1-2-3;/h2H2,1H3;3H,2H2,1H3;1H2
InChIKeyFPGKAOJKGQSKMY-UHFFFAOYSA-N
XLogP0.09
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 19690378
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Frequently Asked Questions

What is the IUPAC name of ethanol;propanenitrile;hydrate?
The IUPAC name of ethanol;propanenitrile;hydrate (CID 158101075) is ethanol;propanenitrile;hydrate.
What is the SMILES notation for ethanol;propanenitrile;hydrate?
The canonical SMILES for ethanol;propanenitrile;hydrate is CCC#N.CCO.O.
What is the InChIKey of ethanol;propanenitrile;hydrate?
The InChIKey is FPGKAOJKGQSKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N.C2H6O.H2O/c1-2-3-4;1-2-3;/h2H2,1H3;3H,2H2,1H3;1H2.
What are the key properties of ethanol;propanenitrile;hydrate?
ethanol;propanenitrile;hydrate has a molecular weight of 119.16 g/mol, XLogP of 0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;propanenitrile;hydrate is sourced from PubChem (CID 158101075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).