(E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile

C10H17N3 — CID 90151727

IUPAC(E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile
SMILESC/C(C#N)=C\C(C)N1CCNCC1
InChIInChI=1S/C10H17N3/c1-9(8-11)7-10(2)13-5-3-12-4-6-13/h7,10,12H,3-6H2,1-2H3/b9-7+
InChIKeyYUGFMPKNILKQRS-VQHVLOKHSA-N
MW179.27 g/mol
LogP0.75
Rot. Bonds2

About (E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile

(E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile (PubChem CID 90151727) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is (E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile
PubChem CID90151727
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name(E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile
SMILESC/C(C#N)=C\C(C)N1CCNCC1
InChIInChI=1S/C10H17N3/c1-9(8-11)7-10(2)13-5-3-12-4-6-13/h7,10,12H,3-6H2,1-2H3/b9-7+
InChIKeyYUGFMPKNILKQRS-VQHVLOKHSA-N
XLogP0.75
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
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 (E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile?
The IUPAC name of (E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile (CID 90151727) is (E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile.
What is the SMILES notation for (E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile?
The canonical SMILES for (E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile is C/C(C#N)=C\C(C)N1CCNCC1.
What is the InChIKey of (E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile?
The InChIKey is YUGFMPKNILKQRS-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H17N3/c1-9(8-11)7-10(2)13-5-3-12-4-6-13/h7,10,12H,3-6H2,1-2H3/b9-7+.
What are the key properties of (E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile?
(E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile has a molecular weight of 179.27 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-piperazin-1-ylpent-2-enenitrile is sourced from PubChem (CID 90151727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).