(4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine

C10H12N2 — CID 145081932

IUPAC(4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine
SMILESC=C/C=C\C=C1/CCC=NC=N1
InChIInChI=1S/C10H12N2/c1-2-3-4-6-10-7-5-8-11-9-12-10/h2-4,6,8-9H,1,5,7H2/b4-3-,10-6+
InChIKeyBBYWHKGNXNSRSA-GEEJUIKGSA-N
MW160.22 g/mol
LogP2.51
Rot. Bonds2

About (4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine

(4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine (PubChem CID 145081932) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is (4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine.

Molecular Properties

Compound Name(4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine
PubChem CID145081932
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name(4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine
SMILESC=C/C=C\C=C1/CCC=NC=N1
InChIInChI=1S/C10H12N2/c1-2-3-4-6-10-7-5-8-11-9-12-10/h2-4,6,8-9H,1,5,7H2/b4-3-,10-6+
InChIKeyBBYWHKGNXNSRSA-GEEJUIKGSA-N
XLogP2.51
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine?
The IUPAC name of (4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine (CID 145081932) is (4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine.
What is the SMILES notation for (4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine?
The canonical SMILES for (4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine is C=C/C=C\C=C1/CCC=NC=N1.
What is the InChIKey of (4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine?
The InChIKey is BBYWHKGNXNSRSA-GEEJUIKGSA-N. The full InChI is InChI=1S/C10H12N2/c1-2-3-4-6-10-7-5-8-11-9-12-10/h2-4,6,8-9H,1,5,7H2/b4-3-,10-6+.
What are the key properties of (4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine?
(4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine has a molecular weight of 160.22 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine is sourced from PubChem (CID 145081932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).