2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile

C15H18ClN3O2 — CID 106501009

IUPAC2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cc(O)ccc2Cl)CC1
InChIInChI=1S/C15H18ClN3O2/c1-2-11(10-17)18-5-7-19(8-6-18)15(21)13-9-12(20)3-4-14(13)16/h3-4,9,11,20H,2,5-8H2,1H3
InChIKeyLGDVLRVGNPVEFW-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.11
Rot. Bonds3

About 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile

2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile (PubChem CID 106501009) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
PubChem CID106501009
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cc(O)ccc2Cl)CC1
InChIInChI=1S/C15H18ClN3O2/c1-2-11(10-17)18-5-7-19(8-6-18)15(21)13-9-12(20)3-4-14(13)16/h3-4,9,11,20H,2,5-8H2,1H3
InChIKeyLGDVLRVGNPVEFW-UHFFFAOYSA-N
XLogP2.11
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile (CID 106501009) is 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)c2cc(O)ccc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile?
The InChIKey is LGDVLRVGNPVEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-2-11(10-17)18-5-7-19(8-6-18)15(21)13-9-12(20)3-4-14(13)16/h3-4,9,11,20H,2,5-8H2,1H3.
What are the key properties of 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile?
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile has a molecular weight of 307.78 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 106501009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).