8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene

C14H16N2 — CID 88892180

IUPAC8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC=C/C=C\C=C/Cn1[nH]c2ccc(C)cc21
InChIInChI=1S/C14H16N2/c1-3-4-5-6-7-10-16-14-11-12(2)8-9-13(14)15-16/h3-9,11,15H,1,10H2,2H3/b5-4-,7-6-
InChIKeyFOVHXJLJZHQTFF-RZSVFLSASA-N
MW212.30 g/mol
LogP3.58
Rot. Bonds4

About 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene

8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 88892180) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID88892180
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC=C/C=C\C=C/Cn1[nH]c2ccc(C)cc21
InChIInChI=1S/C14H16N2/c1-3-4-5-6-7-10-16-14-11-12(2)8-9-13(14)15-16/h3-9,11,15H,1,10H2,2H3/b5-4-,7-6-
InChIKeyFOVHXJLJZHQTFF-RZSVFLSASA-N
XLogP3.58
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene 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 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (CID 88892180) is 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is C=C/C=C\C=C/Cn1[nH]c2ccc(C)cc21.
What is the InChIKey of 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is FOVHXJLJZHQTFF-RZSVFLSASA-N. The full InChI is InChI=1S/C14H16N2/c1-3-4-5-6-7-10-16-14-11-12(2)8-9-13(14)15-16/h3-9,11,15H,1,10H2,2H3/b5-4-,7-6-.
What are the key properties of 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 212.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 88892180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).