3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile

C11H17N3O — CID 115347860

IUPAC3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile
SMILESC/C=C/C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C11H17N3O/c1-2-4-11(15)14-9-7-13(8-10-14)6-3-5-12/h2,4H,3,6-10H2,1H3/b4-2+
InChIKeyHDWNWABDVKWPOY-DUXPYHPUSA-N
MW207.28 g/mol
LogP0.62
Rot. Bonds3

About 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile

3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile (PubChem CID 115347860) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile
PubChem CID115347860
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile
SMILESC/C=C/C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C11H17N3O/c1-2-4-11(15)14-9-7-13(8-10-14)6-3-5-12/h2,4H,3,6-10H2,1H3/b4-2+
InChIKeyHDWNWABDVKWPOY-DUXPYHPUSA-N
XLogP0.62
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl (E)-but-2-enoate
CID 6283253
3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788484
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile
CID 113291583
3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile
CID 115347852
methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate
CID 54788082
1-(azonan-1-yl)but-2-en-1-one
CID 174056806
3-(4-methylpiperazin-1-yl)propanenitrile;dihydrochloride
CID 3050145
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile
CID 107472554
3-[4-[2-(cyclopropylamino)acetyl]piperazin-1-yl]propanenitrile
CID 115348021
4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanehydrazide
CID 4740709

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile (CID 115347860) is 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile is C/C=C/C(=O)N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile?
The InChIKey is HDWNWABDVKWPOY-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H17N3O/c1-2-4-11(15)14-9-7-13(8-10-14)6-3-5-12/h2,4H,3,6-10H2,1H3/b4-2+.
What are the key properties of 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile?
3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile has a molecular weight of 207.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 115347860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).