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

C12H13N3O — CID 55217483

IUPAC2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCC1C(=O)NCCN1c1ccccc1C#N
InChIInChI=1S/C12H13N3O/c1-9-12(16)14-6-7-15(9)11-5-3-2-4-10(11)8-13/h2-5,9H,6-7H2,1H3,(H,14,16)
InChIKeyGPHFPNWZUKTCPD-UHFFFAOYSA-N
MW215.26 g/mol
LogP0.88
Rot. Bonds1

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

2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile (PubChem CID 55217483) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile
PubChem CID55217483
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCC1C(=O)NCCN1c1ccccc1C#N
InChIInChI=1S/C12H13N3O/c1-9-12(16)14-6-7-15(9)11-5-3-2-4-10(11)8-13/h2-5,9H,6-7H2,1H3,(H,14,16)
InChIKeyGPHFPNWZUKTCPD-UHFFFAOYSA-N
XLogP0.88
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile (CID 55217483) is 2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile is CC1C(=O)NCCN1c1ccccc1C#N.
What is the InChIKey of 2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile?
The InChIKey is GPHFPNWZUKTCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-12(16)14-6-7-15(9)11-5-3-2-4-10(11)8-13/h2-5,9H,6-7H2,1H3,(H,14,16).
What are the key properties of 2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile?
2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile has a molecular weight of 215.26 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 55217483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).