1-N-methylcyclohepta-3,6-diene-1,2-diimine

C8H10N2 — CID 155476739

IUPAC1-N-methylcyclohepta-3,6-diene-1,2-diimine
SMILES[H]/N=C1\C=CCC=C\C1=N/C
InChIInChI=1S/C8H10N2/c1-10-8-6-4-2-3-5-7(8)9/h3-6,9H,2H2,1H3/b9-7+,10-8+
InChIKeyMOWRKBMMOOACCL-FIFLTTCUSA-N
MW134.18 g/mol
LogP1.59
Rot. Bonds

About 1-N-methylcyclohepta-3,6-diene-1,2-diimine

1-N-methylcyclohepta-3,6-diene-1,2-diimine (PubChem CID 155476739) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 1-N-methylcyclohepta-3,6-diene-1,2-diimine.

Molecular Properties

Compound Name1-N-methylcyclohepta-3,6-diene-1,2-diimine
PubChem CID155476739
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name1-N-methylcyclohepta-3,6-diene-1,2-diimine
SMILES[H]/N=C1\C=CCC=C\C1=N/C
InChIInChI=1S/C8H10N2/c1-10-8-6-4-2-3-5-7(8)9/h3-6,9H,2H2,1H3/b9-7+,10-8+
InChIKeyMOWRKBMMOOACCL-FIFLTTCUSA-N
XLogP1.59
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-N-methylcyclohepta-3,6-diene-1,2-diimine 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 1-N-methylcyclohepta-3,6-diene-1,2-diimine?
The IUPAC name of 1-N-methylcyclohepta-3,6-diene-1,2-diimine (CID 155476739) is 1-N-methylcyclohepta-3,6-diene-1,2-diimine.
What is the SMILES notation for 1-N-methylcyclohepta-3,6-diene-1,2-diimine?
The canonical SMILES for 1-N-methylcyclohepta-3,6-diene-1,2-diimine is [H]/N=C1\C=CCC=C\C1=N/C.
What is the InChIKey of 1-N-methylcyclohepta-3,6-diene-1,2-diimine?
The InChIKey is MOWRKBMMOOACCL-FIFLTTCUSA-N. The full InChI is InChI=1S/C8H10N2/c1-10-8-6-4-2-3-5-7(8)9/h3-6,9H,2H2,1H3/b9-7+,10-8+.
What are the key properties of 1-N-methylcyclohepta-3,6-diene-1,2-diimine?
1-N-methylcyclohepta-3,6-diene-1,2-diimine has a molecular weight of 134.18 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methylcyclohepta-3,6-diene-1,2-diimine is sourced from PubChem (CID 155476739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).