3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile

C13H15N3O — CID 110477949

IUPAC3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile
SMILESN#CCC(=O)N1CCNC(c2ccccc2)C1
InChIInChI=1S/C13H15N3O/c14-7-6-13(17)16-9-8-15-12(10-16)11-4-2-1-3-5-11/h1-5,12,15H,6,8-10H2
InChIKeyHEOIAARWSGQHIS-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.07
Rot. Bonds2

About 3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile

3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile (PubChem CID 110477949) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile
PubChem CID110477949
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile
SMILESN#CCC(=O)N1CCNC(c2ccccc2)C1
InChIInChI=1S/C13H15N3O/c14-7-6-13(17)16-9-8-15-12(10-16)11-4-2-1-3-5-11/h1-5,12,15H,6,8-10H2
InChIKeyHEOIAARWSGQHIS-UHFFFAOYSA-N
XLogP1.07
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-(3-phenylpiperazin-1-yl)propan-1-one
CID 110480873
phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
2-(methylamino)-1-(3-phenylpiperazin-1-yl)ethanone
CID 110479152
3-(dimethylamino)-1-(3-phenylpiperazin-1-yl)propan-1-one
CID 110481652
1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 82242997
ethyl 3-phenylpiperazine-1-carboxylate
CID 2771740
1-[4-oxo-4-(3-phenylpiperazin-1-yl)butyl]pyrrolidin-2-one
CID 74251567
2-amino-3-hydroxy-1-(3-phenylpiperazin-1-yl)propan-1-one
CID 110480763
1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile
CID 74246738
(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one
CID 110478117
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
(2-methylpyrimidin-5-yl)-(3-phenylpiperazin-1-yl)methanone
CID 72886763

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile?
The IUPAC name of 3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile (CID 110477949) is 3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile.
What is the SMILES notation for 3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile?
The canonical SMILES for 3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile is N#CCC(=O)N1CCNC(c2ccccc2)C1.
What is the InChIKey of 3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile?
The InChIKey is HEOIAARWSGQHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-7-6-13(17)16-9-8-15-12(10-16)11-4-2-1-3-5-11/h1-5,12,15H,6,8-10H2.
What are the key properties of 3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile?
3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile has a molecular weight of 229.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(3-phenylpiperazin-1-yl)propanenitrile is sourced from PubChem (CID 110477949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).