propanenitrile;pyrrolidine;hydrate

C7H16N2O — CID 174959942

IUPACpropanenitrile;pyrrolidine;hydrate
SMILESC1CCNC1.CCC#N.O
InChIInChI=1S/C4H9N.C3H5N.H2O/c1-2-4-5-3-1;1-2-3-4;/h5H,1-4H2;2H2,1H3;1H2
InChIKeySBGIKAMMYBWUPL-UHFFFAOYSA-N
MW144.22 g/mol
LogP0.47
Rot. Bonds

About propanenitrile;pyrrolidine;hydrate

propanenitrile;pyrrolidine;hydrate (PubChem CID 174959942) has the molecular formula C7H16N2O and a molecular weight of 144.22 g/mol. Its IUPAC name is propanenitrile;pyrrolidine;hydrate.

Molecular Properties

Compound Namepropanenitrile;pyrrolidine;hydrate
PubChem CID174959942
Molecular FormulaC7H16N2O
Molecular Weight144.22 g/mol
Exact Mass144.13
IUPAC Namepropanenitrile;pyrrolidine;hydrate
SMILESC1CCNC1.CCC#N.O
InChIInChI=1S/C4H9N.C3H5N.H2O/c1-2-4-5-3-1;1-2-3-4;/h5H,1-4H2;2H2,1H3;1H2
InChIKeySBGIKAMMYBWUPL-UHFFFAOYSA-N
XLogP0.47
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propanenitrile;pyrrolidine;hydrate?
The IUPAC name of propanenitrile;pyrrolidine;hydrate (CID 174959942) is propanenitrile;pyrrolidine;hydrate.
What is the SMILES notation for propanenitrile;pyrrolidine;hydrate?
The canonical SMILES for propanenitrile;pyrrolidine;hydrate is C1CCNC1.CCC#N.O.
What is the InChIKey of propanenitrile;pyrrolidine;hydrate?
The InChIKey is SBGIKAMMYBWUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N.C3H5N.H2O/c1-2-4-5-3-1;1-2-3-4;/h5H,1-4H2;2H2,1H3;1H2.
What are the key properties of propanenitrile;pyrrolidine;hydrate?
propanenitrile;pyrrolidine;hydrate has a molecular weight of 144.22 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanenitrile;pyrrolidine;hydrate is sourced from PubChem (CID 174959942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).