2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile

C14H15Cl2N3O — CID 63337547

IUPAC2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H15Cl2N3O/c1-10(9-17)18-4-6-19(7-5-18)14(20)12-8-11(15)2-3-13(12)16/h2-3,8,10H,4-7H2,1H3
InChIKeySPIMVVSTDYSIGP-UHFFFAOYSA-N
MW312.20 g/mol
LogP2.66
Rot. Bonds2

About 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile

2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 63337547) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile
PubChem CID63337547
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H15Cl2N3O/c1-10(9-17)18-4-6-19(7-5-18)14(20)12-8-11(15)2-3-13(12)16/h2-3,8,10H,4-7H2,1H3
InChIKeySPIMVVSTDYSIGP-UHFFFAOYSA-N
XLogP2.66
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-chloro-2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337723
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337633
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337799
2-[4-(2,4-dihydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 107722008
2-[4-(3-chloro-5-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 81323569
2-[4-(4-hydroxy-2-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 107671430
(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 95151671
(2,5-dichlorophenyl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337497
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8748361
2-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337718
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317244

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile (CID 63337547) is 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is SPIMVVSTDYSIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c1-10(9-17)18-4-6-19(7-5-18)14(20)12-8-11(15)2-3-13(12)16/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile?
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 312.20 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63337547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).