(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine

C12H16N2 — CID 88944394

IUPAC(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine
SMILES[H]/N=C/C(=C\C(C#C)=C/C)[C@@H]1CCCN1
InChIInChI=1S/C12H16N2/c1-3-10(4-2)8-11(9-13)12-6-5-7-14-12/h1,4,8-9,12-14H,5-7H2,2H3/b10-4-,11-8+,13-9+/t12-/m0/s1
InChIKeyARAZKTHNJJSMIX-AWOGJMBCSA-N
MW188.27 g/mol
LogP1.89
Rot. Bonds3

About (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine

(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine (PubChem CID 88944394) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine
PubChem CID88944394
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine
SMILES[H]/N=C/C(=C\C(C#C)=C/C)[C@@H]1CCCN1
InChIInChI=1S/C12H16N2/c1-3-10(4-2)8-11(9-13)12-6-5-7-14-12/h1,4,8-9,12-14H,5-7H2,2H3/b10-4-,11-8+,13-9+/t12-/m0/s1
InChIKeyARAZKTHNJJSMIX-AWOGJMBCSA-N
XLogP1.89
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine (CID 88944394) is (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine is [H]/N=C/C(=C\C(C#C)=C/C)[C@@H]1CCCN1.
What is the InChIKey of (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine?
The InChIKey is ARAZKTHNJJSMIX-AWOGJMBCSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-10(4-2)8-11(9-13)12-6-5-7-14-12/h1,4,8-9,12-14H,5-7H2,2H3/b10-4-,11-8+,13-9+/t12-/m0/s1.
What are the key properties of (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine?
(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine has a molecular weight of 188.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine is sourced from PubChem (CID 88944394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).