4-morpholin-4-yl-4-oxobutanenitrile

C8H12N2O2 — CID 82111289

IUPAC4-morpholin-4-yl-4-oxobutanenitrile
SMILESN#CCCC(=O)N1CCOCC1
InChIInChI=1S/C8H12N2O2/c9-3-1-2-8(11)10-4-6-12-7-5-10/h1-2,4-7H2
InChIKeyBFHIWWWJBFSBLW-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.15
Rot. Bonds2

About 4-morpholin-4-yl-4-oxobutanenitrile

4-morpholin-4-yl-4-oxobutanenitrile (PubChem CID 82111289) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-morpholin-4-yl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-morpholin-4-yl-4-oxobutanenitrile
PubChem CID82111289
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-morpholin-4-yl-4-oxobutanenitrile
SMILESN#CCCC(=O)N1CCOCC1
InChIInChI=1S/C8H12N2O2/c9-3-1-2-8(11)10-4-6-12-7-5-10/h1-2,4-7H2
InChIKeyBFHIWWWJBFSBLW-UHFFFAOYSA-N
XLogP0.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-4-oxobutanenitrile?
The IUPAC name of 4-morpholin-4-yl-4-oxobutanenitrile (CID 82111289) is 4-morpholin-4-yl-4-oxobutanenitrile.
What is the SMILES notation for 4-morpholin-4-yl-4-oxobutanenitrile?
The canonical SMILES for 4-morpholin-4-yl-4-oxobutanenitrile is N#CCCC(=O)N1CCOCC1.
What is the InChIKey of 4-morpholin-4-yl-4-oxobutanenitrile?
The InChIKey is BFHIWWWJBFSBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c9-3-1-2-8(11)10-4-6-12-7-5-10/h1-2,4-7H2.
What are the key properties of 4-morpholin-4-yl-4-oxobutanenitrile?
4-morpholin-4-yl-4-oxobutanenitrile has a molecular weight of 168.20 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-4-oxobutanenitrile is sourced from PubChem (CID 82111289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).