5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile

C12H14N4O — CID 55215923

IUPAC5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCC1C(=O)NCCN1c1ccc(N)cc1C#N
InChIInChI=1S/C12H14N4O/c1-8-12(17)15-4-5-16(8)11-3-2-10(14)6-9(11)7-13/h2-3,6,8H,4-5,14H2,1H3,(H,15,17)
InChIKeyNLZMLZFQFOEXQY-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.47
Rot. Bonds1

About 5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile

5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile (PubChem CID 55215923) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile
PubChem CID55215923
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCC1C(=O)NCCN1c1ccc(N)cc1C#N
InChIInChI=1S/C12H14N4O/c1-8-12(17)15-4-5-16(8)11-3-2-10(14)6-9(11)7-13/h2-3,6,8H,4-5,14H2,1H3,(H,15,17)
InChIKeyNLZMLZFQFOEXQY-UHFFFAOYSA-N
XLogP0.47
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile (CID 55215923) is 5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile is CC1C(=O)NCCN1c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile?
The InChIKey is NLZMLZFQFOEXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-8-12(17)15-4-5-16(8)11-3-2-10(14)6-9(11)7-13/h2-3,6,8H,4-5,14H2,1H3,(H,15,17).
What are the key properties of 5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile?
5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile has a molecular weight of 230.27 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 55215923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).