1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile

C12H14N6O — CID 112595158

IUPAC1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile
SMILESCC(C(=O)N1CCNCC1)n1cnc(C#N)c1C#N
InChIInChI=1S/C12H14N6O/c1-9(12(19)17-4-2-15-3-5-17)18-8-16-10(6-13)11(18)7-14/h8-9,15H,2-5H2,1H3
InChIKeyTZRPJRAQIDECDB-UHFFFAOYSA-N
MW258.28 g/mol
LogP-0.38
Rot. Bonds2

About 1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile

1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile (PubChem CID 112595158) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile
PubChem CID112595158
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile
SMILESCC(C(=O)N1CCNCC1)n1cnc(C#N)c1C#N
InChIInChI=1S/C12H14N6O/c1-9(12(19)17-4-2-15-3-5-17)18-8-16-10(6-13)11(18)7-14/h8-9,15H,2-5H2,1H3
InChIKeyTZRPJRAQIDECDB-UHFFFAOYSA-N
XLogP-0.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile (CID 112595158) is 1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile is CC(C(=O)N1CCNCC1)n1cnc(C#N)c1C#N.
What is the InChIKey of 1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile?
The InChIKey is TZRPJRAQIDECDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c1-9(12(19)17-4-2-15-3-5-17)18-8-16-10(6-13)11(18)7-14/h8-9,15H,2-5H2,1H3.
What are the key properties of 1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile?
1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile has a molecular weight of 258.28 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-1-piperazin-1-ylpropan-2-yl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).