2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene

C13H16N2 — CID 123196788

IUPAC2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene
SMILESC=C/C=C(\C=C/CC)C1=NCC=C=CN1
InChIInChI=1S/C13H16N2/c1-3-5-9-12(8-4-2)13-14-10-6-7-11-15-13/h4-6,8-9,11H,2-3,10H2,1H3,(H,14,15)/b9-5-,12-8+
InChIKeyPBMVMDDUNVIRMW-ZYEZJADKSA-N
MW200.28 g/mol
LogP2.74
Rot. Bonds4

About 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene

2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene (PubChem CID 123196788) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene.

Molecular Properties

Compound Name2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene
PubChem CID123196788
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene
SMILESC=C/C=C(\C=C/CC)C1=NCC=C=CN1
InChIInChI=1S/C13H16N2/c1-3-5-9-12(8-4-2)13-14-10-6-7-11-15-13/h4-6,8-9,11H,2-3,10H2,1H3,(H,14,15)/b9-5-,12-8+
InChIKeyPBMVMDDUNVIRMW-ZYEZJADKSA-N
XLogP2.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene?
The IUPAC name of 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene (CID 123196788) is 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene.
What is the SMILES notation for 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene?
The canonical SMILES for 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene is C=C/C=C(\C=C/CC)C1=NCC=C=CN1.
What is the InChIKey of 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene?
The InChIKey is PBMVMDDUNVIRMW-ZYEZJADKSA-N. The full InChI is InChI=1S/C13H16N2/c1-3-5-9-12(8-4-2)13-14-10-6-7-11-15-13/h4-6,8-9,11H,2-3,10H2,1H3,(H,14,15)/b9-5-,12-8+.
What are the key properties of 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene?
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene has a molecular weight of 200.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene is sourced from PubChem (CID 123196788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).