2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile

C11H17N3O — CID 162736652

IUPAC2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
SMILESC=CC(=O)CN1CCN(C)CC1CC#N
InChIInChI=1S/C11H17N3O/c1-3-11(15)9-14-7-6-13(2)8-10(14)4-5-12/h3,10H,1,4,6-9H2,2H3
InChIKeyQNLNRFQQKOICEC-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.27
Rot. Bonds4

About 2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile

2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile (PubChem CID 162736652) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
PubChem CID162736652
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
SMILESC=CC(=O)CN1CCN(C)CC1CC#N
InChIInChI=1S/C11H17N3O/c1-3-11(15)9-14-7-6-13(2)8-10(14)4-5-12/h3,10H,1,4,6-9H2,2H3
InChIKeyQNLNRFQQKOICEC-UHFFFAOYSA-N
XLogP0.27
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
CID 167292044
2-[1-(2-aminoacetyl)-4-methylpiperazin-2-yl]acetonitrile
CID 164904599
2-(1-acetyl-4-methylpiperazin-2-yl)acetonitrile
CID 167064980
2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile
CID 162736705
1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 162736650
2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile
CID 167122793
2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]acetic acid
CID 83817785
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]acetic acid
CID 80505933
3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane
CID 164922125
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 80504839
1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one
CID 162736698
2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile
CID 136572472

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile (CID 162736652) is 2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile is C=CC(=O)CN1CCN(C)CC1CC#N.
What is the InChIKey of 2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile?
The InChIKey is QNLNRFQQKOICEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-3-11(15)9-14-7-6-13(2)8-10(14)4-5-12/h3,10H,1,4,6-9H2,2H3.
What are the key properties of 2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile?
2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile has a molecular weight of 207.28 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 162736652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).