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

C7H8N2 — CID 21499767

IUPAC2-methylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(C)=C1
InChIInChI=1S/C7H8N2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3/b8-6+,9-7+
InChIKeyLFHSUMCUWFSVFL-CDJQDVQCSA-N
MW120.15 g/mol
LogP1.54
Rot. Bonds

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

2-methylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 21499767) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 2-methylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-methylcyclohexa-2,5-diene-1,4-diimine
PubChem CID21499767
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name2-methylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])C(C)=C1
InChIInChI=1S/C7H8N2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3/b8-6+,9-7+
InChIKeyLFHSUMCUWFSVFL-CDJQDVQCSA-N
XLogP1.54
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.54
H-Bond Donors ≤ 52
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 2-methylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-methylcyclohexa-2,5-diene-1,4-diimine (CID 21499767) is 2-methylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-methylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-methylcyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C/C(=N\[H])C(C)=C1.
What is the InChIKey of 2-methylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is LFHSUMCUWFSVFL-CDJQDVQCSA-N. The full InChI is InChI=1S/C7H8N2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3/b8-6+,9-7+.
What are the key properties of 2-methylcyclohexa-2,5-diene-1,4-diimine?
2-methylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 120.15 g/mol, XLogP of 1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 21499767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).