3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile

C12H12ClN3O — CID 102665268

IUPAC3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C12H12ClN3O/c13-11-5-9(6-14)1-2-10(11)7-16-4-3-15-12(17)8-16/h1-2,5H,3-4,7-8H2,(H,15,17)
InChIKeyVRUSXQQWYUDIEH-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.14
Rot. Bonds2

About 3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile

3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile (PubChem CID 102665268) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
PubChem CID102665268
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C12H12ClN3O/c13-11-5-9(6-14)1-2-10(11)7-16-4-3-15-12(17)8-16/h1-2,5H,3-4,7-8H2,(H,15,17)
InChIKeyVRUSXQQWYUDIEH-UHFFFAOYSA-N
XLogP1.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
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3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
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3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
CID 102665521
3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102665537
4-[(2,6-dichlorophenyl)methyl]piperazin-2-one
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3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
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3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
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3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
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2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
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3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
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CID 60617185

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile (CID 102665268) is 3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCNC(=O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile?
The InChIKey is VRUSXQQWYUDIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-11-5-9(6-14)1-2-10(11)7-16-4-3-15-12(17)8-16/h1-2,5H,3-4,7-8H2,(H,15,17).
What are the key properties of 3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile?
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile has a molecular weight of 249.70 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102665268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).