4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile

C13H15N3O — CID 62309022

IUPAC4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
SMILESCc1ccc(C#N)c(NC2CCCNC2=O)c1
InChIInChI=1S/C13H15N3O/c1-9-4-5-10(8-14)12(7-9)16-11-3-2-6-15-13(11)17/h4-5,7,11,16H,2-3,6H2,1H3,(H,15,17)
InChIKeyYFHRRDRPZAJUSA-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.56
Rot. Bonds2

About 4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile

4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile (PubChem CID 62309022) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
PubChem CID62309022
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
SMILESCc1ccc(C#N)c(NC2CCCNC2=O)c1
InChIInChI=1S/C13H15N3O/c1-9-4-5-10(8-14)12(7-9)16-11-3-2-6-15-13(11)17/h4-5,7,11,16H,2-3,6H2,1H3,(H,15,17)
InChIKeyYFHRRDRPZAJUSA-UHFFFAOYSA-N
XLogP1.56
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile?
The IUPAC name of 4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile (CID 62309022) is 4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile?
The canonical SMILES for 4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile is Cc1ccc(C#N)c(NC2CCCNC2=O)c1.
What is the InChIKey of 4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile?
The InChIKey is YFHRRDRPZAJUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-4-5-10(8-14)12(7-9)16-11-3-2-6-15-13(11)17/h4-5,7,11,16H,2-3,6H2,1H3,(H,15,17).
What are the key properties of 4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile?
4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 62309022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).