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

C12H12ClN3O — CID 63082095

IUPAC4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CCCNC1=O
InChIInChI=1S/C12H12ClN3O/c13-9-4-3-8(7-14)11(6-9)16-10-2-1-5-15-12(10)17/h3-4,6,10,16H,1-2,5H2,(H,15,17)
InChIKeyHDYBLSBNROUQBR-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.90
Rot. Bonds2

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

4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile (PubChem CID 63082095) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
PubChem CID63082095
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CCCNC1=O
InChIInChI=1S/C12H12ClN3O/c13-9-4-3-8(7-14)11(6-9)16-10-2-1-5-15-12(10)17/h3-4,6,10,16H,1-2,5H2,(H,15,17)
InChIKeyHDYBLSBNROUQBR-UHFFFAOYSA-N
XLogP1.90
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
CID 62309022
(3R)-3-(4-chloro-2-fluoroanilino)pyrrolidin-2-one
CID 129397765
2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
CID 114012119
3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one
CID 66076668
4-chloro-2-(thian-4-ylamino)benzonitrile
CID 43681711
3-(4-amino-2-fluoroanilino)piperidin-2-one
CID 62093075
4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817293
3-(3,5-dichloroanilino)azepan-2-one
CID 43199170
4-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 3531239
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile
CID 129386263
4-chloro-2-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
CID 107682000
4-chloro-2-(1-cyclopentylethylamino)benzonitrile
CID 62632984

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile (CID 63082095) is 4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile is N#Cc1ccc(Cl)cc1NC1CCCNC1=O.
What is the InChIKey of 4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile?
The InChIKey is HDYBLSBNROUQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-9-4-3-8(7-14)11(6-9)16-10-2-1-5-15-12(10)17/h3-4,6,10,16H,1-2,5H2,(H,15,17).
What are the key properties of 4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile?
4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile has a molecular weight of 249.70 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 63082095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).