ethane-1,2-diol;bis(propanenitrile);hydrate

C8H18N2O3 — CID 173496887

IUPACethane-1,2-diol;bis(propanenitrile);hydrate
SMILESCCC#N.CCC#N.O.OCCO
InChIInChI=1S/2C3H5N.C2H6O2.H2O/c2*1-2-3-4;3-1-2-4;/h2*2H2,1H3;3-4H,1-2H2;1H2
InChIKeyANRYKDJMAUTNQA-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.01
Rot. Bonds1

About ethane-1,2-diol;bis(propanenitrile);hydrate

ethane-1,2-diol;bis(propanenitrile);hydrate (PubChem CID 173496887) has the molecular formula C8H18N2O3 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethane-1,2-diol;bis(propanenitrile);hydrate.

Molecular Properties

Compound Nameethane-1,2-diol;bis(propanenitrile);hydrate
PubChem CID173496887
Molecular FormulaC8H18N2O3
Molecular Weight190.24 g/mol
Exact Mass190.13
IUPAC Nameethane-1,2-diol;bis(propanenitrile);hydrate
SMILESCCC#N.CCC#N.O.OCCO
InChIInChI=1S/2C3H5N.C2H6O2.H2O/c2*1-2-3-4;3-1-2-4;/h2*2H2,1H3;3-4H,1-2H2;1H2
InChIKeyANRYKDJMAUTNQA-UHFFFAOYSA-N
XLogP-0.01
TPSA119.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;bis(propanenitrile);hydrate?
The IUPAC name of ethane-1,2-diol;bis(propanenitrile);hydrate (CID 173496887) is ethane-1,2-diol;bis(propanenitrile);hydrate.
What is the SMILES notation for ethane-1,2-diol;bis(propanenitrile);hydrate?
The canonical SMILES for ethane-1,2-diol;bis(propanenitrile);hydrate is CCC#N.CCC#N.O.OCCO.
What is the InChIKey of ethane-1,2-diol;bis(propanenitrile);hydrate?
The InChIKey is ANRYKDJMAUTNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H5N.C2H6O2.H2O/c2*1-2-3-4;3-1-2-4;/h2*2H2,1H3;3-4H,1-2H2;1H2.
What are the key properties of ethane-1,2-diol;bis(propanenitrile);hydrate?
ethane-1,2-diol;bis(propanenitrile);hydrate has a molecular weight of 190.24 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;bis(propanenitrile);hydrate is sourced from PubChem (CID 173496887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).