4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile

C14H14ClN3O2 — CID 82346977

IUPAC4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)CN(c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C14H14ClN3O2/c15-11-4-3-5-12(8-11)17-9-13(19)18(14(20)10-17)7-2-1-6-16/h3-5,8H,1-2,7,9-10H2
InChIKeyIQMUPZKSUFYPKB-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.82
Rot. Bonds4

About 4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile

4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile (PubChem CID 82346977) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile
PubChem CID82346977
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)CN(c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C14H14ClN3O2/c15-11-4-3-5-12(8-11)17-9-13(19)18(14(20)10-17)7-2-1-6-16/h3-5,8H,1-2,7,9-10H2
InChIKeyIQMUPZKSUFYPKB-UHFFFAOYSA-N
XLogP1.82
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile
CID 82346974
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile
CID 82346786
4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid
CID 82346606
6-bromo-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
CID 10766500
4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile
CID 62876473
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-methylsulfanyl-3,4-dihydroquinolin-2-one
CID 10693902
1-(3-chlorophenyl)-N,N-bis(2-cyanoethyl)piperidine-4-carboxamide
CID 17153115
4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134010953
5-amino-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one;dihydrochloride
CID 19027729
4-(3-chlorophenyl)sulfonylbutanenitrile
CID 64692249
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile (CID 82346977) is 4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile is N#CCCCN1C(=O)CN(c2cccc(Cl)c2)CC1=O.
What is the InChIKey of 4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile?
The InChIKey is IQMUPZKSUFYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-11-4-3-5-12(8-11)17-9-13(19)18(14(20)10-17)7-2-1-6-16/h3-5,8H,1-2,7,9-10H2.
What are the key properties of 4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile?
4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile has a molecular weight of 291.74 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]butanenitrile is sourced from PubChem (CID 82346977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).