(3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile

C11H15N3 — CID 142349234

IUPAC(3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile
SMILESC=C/C=C(\C(=C)C#N)N1CCNCC1
InChIInChI=1S/C11H15N3/c1-3-4-11(10(2)9-12)14-7-5-13-6-8-14/h3-4,13H,1-2,5-8H2/b11-4+
InChIKeyZKRBLLLPUJUDSL-NYYWCZLTSA-N
MW189.26 g/mol
LogP1.04
Rot. Bonds3

About (3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile

(3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile (PubChem CID 142349234) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is (3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile
PubChem CID142349234
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name(3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile
SMILESC=C/C=C(\C(=C)C#N)N1CCNCC1
InChIInChI=1S/C11H15N3/c1-3-4-11(10(2)9-12)14-7-5-13-6-8-14/h3-4,13H,1-2,5-8H2/b11-4+
InChIKeyZKRBLLLPUJUDSL-NYYWCZLTSA-N
XLogP1.04
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile?
The IUPAC name of (3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile (CID 142349234) is (3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile?
The canonical SMILES for (3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile is C=C/C=C(\C(=C)C#N)N1CCNCC1.
What is the InChIKey of (3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile?
The InChIKey is ZKRBLLLPUJUDSL-NYYWCZLTSA-N. The full InChI is InChI=1S/C11H15N3/c1-3-4-11(10(2)9-12)14-7-5-13-6-8-14/h3-4,13H,1-2,5-8H2/b11-4+.
What are the key properties of (3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile?
(3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile has a molecular weight of 189.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methylidene-3-piperazin-1-ylhexa-3,5-dienenitrile is sourced from PubChem (CID 142349234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).