3-(4-amino-2-oxopiperazin-1-yl)benzonitrile

C11H12N4O — CID 123949255

IUPAC3-(4-amino-2-oxopiperazin-1-yl)benzonitrile
SMILESN#Cc1cccc(N2CCN(N)CC2=O)c1
InChIInChI=1S/C11H12N4O/c12-7-9-2-1-3-10(6-9)15-5-4-14(13)8-11(15)16/h1-3,6H,4-5,8,13H2
InChIKeyGDNLDKCADUVDBK-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.08
Rot. Bonds1

About 3-(4-amino-2-oxopiperazin-1-yl)benzonitrile

3-(4-amino-2-oxopiperazin-1-yl)benzonitrile (PubChem CID 123949255) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(4-amino-2-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-amino-2-oxopiperazin-1-yl)benzonitrile
PubChem CID123949255
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name3-(4-amino-2-oxopiperazin-1-yl)benzonitrile
SMILESN#Cc1cccc(N2CCN(N)CC2=O)c1
InChIInChI=1S/C11H12N4O/c12-7-9-2-1-3-10(6-9)15-5-4-14(13)8-11(15)16/h1-3,6H,4-5,8,13H2
InChIKeyGDNLDKCADUVDBK-UHFFFAOYSA-N
XLogP0.08
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate
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(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
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3-(6-bromo-3-oxo-1H-isoindol-2-yl)benzonitrile
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3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile
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3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 3-(4-amino-2-oxopiperazin-1-yl)benzonitrile (CID 123949255) is 3-(4-amino-2-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-(4-amino-2-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-(4-amino-2-oxopiperazin-1-yl)benzonitrile is N#Cc1cccc(N2CCN(N)CC2=O)c1.
What is the InChIKey of 3-(4-amino-2-oxopiperazin-1-yl)benzonitrile?
The InChIKey is GDNLDKCADUVDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c12-7-9-2-1-3-10(6-9)15-5-4-14(13)8-11(15)16/h1-3,6H,4-5,8,13H2.
What are the key properties of 3-(4-amino-2-oxopiperazin-1-yl)benzonitrile?
3-(4-amino-2-oxopiperazin-1-yl)benzonitrile has a molecular weight of 216.24 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 123949255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).