2-N-methylcyclohexa-3,5-diene-1,2-diimine

C7H8N2 — CID 59789006

IUPAC2-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILESCN=C1C=CC=CC1=N
InChIInChI=1S/C7H8N2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChIKeyXMQMAVYBUSIYMM-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.60
Rot. Bonds

About 2-N-methylcyclohexa-3,5-diene-1,2-diimine

2-N-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 59789006) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 2-N-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name2-N-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID59789006
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name2-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILESCN=C1C=CC=CC1=N
InChIInChI=1S/C7H8N2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChIKeyXMQMAVYBUSIYMM-UHFFFAOYSA-N
XLogP0.60
TPSA36.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity209

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-N-methylcyclohexa-3,5-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

Related Compounds

2H-Benzimidazol-2-amine
CID 4469371
Cyclohexa-2,4-dien-1-imine
CID 14398587
3,5-Cyclohexadiene-1,2-diimine
CID 5475975
Toluquinone diimine
CID 57641797
6-Ethyl-2,3-dihydropyridine
CID 58693567
4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine
CID 89255042
4-fluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine
CID 144276613
4-fluoro-1-N-methylcyclohexa-3,5-diene-1,2-diimine
CID 144636023
CID 134972637
CID 134972637
4-Methylcyclohexa-2,4-dien-1-imine
CID 14398593
N-methylcyclohexa-2,4-dien-1-imine
CID 14398595
1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 18724211

Frequently Asked Questions

What is the IUPAC name of 2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 2-N-methylcyclohexa-3,5-diene-1,2-diimine (CID 59789006) is 2-N-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 2-N-methylcyclohexa-3,5-diene-1,2-diimine is CN=C1C=CC=CC1=N.
What is the InChIKey of 2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is XMQMAVYBUSIYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3.
What are the key properties of 2-N-methylcyclohexa-3,5-diene-1,2-diimine?
2-N-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 120.15 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 59789006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).