4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile

C13H15N3O — CID 11195559

IUPAC4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC(N)C2=O)cc1
InChIInChI=1S/C13H15N3O/c14-8-10-3-5-11(6-4-10)9-16-7-1-2-12(15)13(16)17/h3-6,12H,1-2,7,9,15H2
InChIKeyQPGYKBNZWHMLSA-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.01
Rot. Bonds2

About 4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile

4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile (PubChem CID 11195559) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile
PubChem CID11195559
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC(N)C2=O)cc1
InChIInChI=1S/C13H15N3O/c14-8-10-3-5-11(6-4-10)9-16-7-1-2-12(15)13(16)17/h3-6,12H,1-2,7,9,15H2
InChIKeyQPGYKBNZWHMLSA-UHFFFAOYSA-N
XLogP1.01
TPSA70.12 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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 113431445
N,N'-bis[1-[(4-cyanophenyl)methyl]-2-oxopiperidin-3-yl]nonanediamide
CID 11192796
4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 19350880
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
4-[(2-aminopiperidin-1-yl)methyl]benzonitrile
CID 160592003
4-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzonitrile
CID 51547071
4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]benzonitrile
CID 103551851
(3S)-3-amino-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-2-one
CID 95354948
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
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4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile (CID 11195559) is 4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCCC(N)C2=O)cc1.
What is the InChIKey of 4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile?
The InChIKey is QPGYKBNZWHMLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-8-10-3-5-11(6-4-10)9-16-7-1-2-12(15)13(16)17/h3-6,12H,1-2,7,9,15H2.
What are the key properties of 4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile?
4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 11195559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).