4-N-methylcyclohexa-2,5-diene-1,4-diimine

C7H8N2 — CID 70148626

IUPAC4-N-methylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]N=C1C=CC(=NC)C=C1
InChIInChI=1S/C7H8N2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3/b8-6-,9-7+
InChIKeyKJJJYSZACWEXJY-MKKAVFGOSA-N
MW120.15 g/mol
LogP1.20
Rot. Bonds

About 4-N-methylcyclohexa-2,5-diene-1,4-diimine

4-N-methylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 70148626) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 4-N-methylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name4-N-methylcyclohexa-2,5-diene-1,4-diimine
PubChem CID70148626
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name4-N-methylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]N=C1C=CC(=NC)C=C1
InChIInChI=1S/C7H8N2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3/b8-6-,9-7+
InChIKeyKJJJYSZACWEXJY-MKKAVFGOSA-N
XLogP1.20
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-methylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 4-N-methylcyclohexa-2,5-diene-1,4-diimine (CID 70148626) is 4-N-methylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 4-N-methylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 4-N-methylcyclohexa-2,5-diene-1,4-diimine is [H]N=C1C=CC(=NC)C=C1.
What is the InChIKey of 4-N-methylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is KJJJYSZACWEXJY-MKKAVFGOSA-N. The full InChI is InChI=1S/C7H8N2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3/b8-6-,9-7+.
What are the key properties of 4-N-methylcyclohexa-2,5-diene-1,4-diimine?
4-N-methylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 120.15 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 70148626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).