2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile

C13H16ClN3O2 — CID 106684825

IUPAC2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2ccc(Cl)o2)CC1
InChIInChI=1S/C13H16ClN3O2/c1-2-10(9-15)16-5-7-17(8-6-16)13(18)11-3-4-12(14)19-11/h3-4,10H,2,5-8H2,1H3
InChIKeyJCNHSGCCLQEQMG-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.99
Rot. Bonds3

About 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile

2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile (PubChem CID 106684825) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
PubChem CID106684825
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2ccc(Cl)o2)CC1
InChIInChI=1S/C13H16ClN3O2/c1-2-10(9-15)16-5-7-17(8-6-16)13(18)11-3-4-12(14)19-11/h3-4,10H,2,5-8H2,1H3
InChIKeyJCNHSGCCLQEQMG-UHFFFAOYSA-N
XLogP1.99
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chlorofuran-2-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95346804
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030559
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009
2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
CID 63337687
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
CID 106684952
2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile
CID 65153428
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
CID 114559213
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337903
2-[4-(pyrazine-2-carbonyl)piperazin-1-yl]butanenitrile
CID 105351139

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile (CID 106684825) is 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)c2ccc(Cl)o2)CC1.
What is the InChIKey of 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile?
The InChIKey is JCNHSGCCLQEQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-2-10(9-15)16-5-7-17(8-6-16)13(18)11-3-4-12(14)19-11/h3-4,10H,2,5-8H2,1H3.
What are the key properties of 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile?
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile has a molecular weight of 281.74 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 106684825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).