3-(4-methylpiperazin-1-yl)but-2-enenitrile

C9H15N3 — CID 66606959

IUPAC3-(4-methylpiperazin-1-yl)but-2-enenitrile
SMILESCC(=CC#N)N1CCN(C)CC1
InChIInChI=1S/C9H15N3/c1-9(3-4-10)12-7-5-11(2)6-8-12/h3H,5-8H2,1-2H3
InChIKeyVDPDPTLLRKPHLR-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.66
Rot. Bonds1

About 3-(4-methylpiperazin-1-yl)but-2-enenitrile

3-(4-methylpiperazin-1-yl)but-2-enenitrile (PubChem CID 66606959) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)but-2-enenitrile.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)but-2-enenitrile
PubChem CID66606959
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name3-(4-methylpiperazin-1-yl)but-2-enenitrile
SMILESCC(=CC#N)N1CCN(C)CC1
InChIInChI=1S/C9H15N3/c1-9(3-4-10)12-7-5-11(2)6-8-12/h3H,5-8H2,1-2H3
InChIKeyVDPDPTLLRKPHLR-UHFFFAOYSA-N
XLogP0.66
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)but-2-enenitrile?
The IUPAC name of 3-(4-methylpiperazin-1-yl)but-2-enenitrile (CID 66606959) is 3-(4-methylpiperazin-1-yl)but-2-enenitrile.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)but-2-enenitrile?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)but-2-enenitrile is CC(=CC#N)N1CCN(C)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)but-2-enenitrile?
The InChIKey is VDPDPTLLRKPHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-9(3-4-10)12-7-5-11(2)6-8-12/h3H,5-8H2,1-2H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)but-2-enenitrile?
3-(4-methylpiperazin-1-yl)but-2-enenitrile has a molecular weight of 165.24 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)but-2-enenitrile is sourced from PubChem (CID 66606959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).