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

C8H10N2O — CID 89299878

IUPAC4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=C(OC)C=C\C1=N/C
InChIInChI=1S/C8H10N2O/c1-10-8-4-3-6(11-2)5-7(8)9/h3-5,9H,1-2H3/b9-7+,10-8+
InChIKeyZHTKFQOBTAZOKV-FIFLTTCUSA-N
MW150.18 g/mol
LogP1.18
Rot. Bonds1

About 4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine

4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 89299878) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID89299878
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=C(OC)C=C\C1=N/C
InChIInChI=1S/C8H10N2O/c1-10-8-4-3-6(11-2)5-7(8)9/h3-5,9H,1-2H3/b9-7+,10-8+
InChIKeyZHTKFQOBTAZOKV-FIFLTTCUSA-N
XLogP1.18
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine (CID 89299878) is 4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=C(OC)C=C\C1=N/C.
What is the InChIKey of 4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is ZHTKFQOBTAZOKV-FIFLTTCUSA-N. The full InChI is InChI=1S/C8H10N2O/c1-10-8-4-3-6(11-2)5-7(8)9/h3-5,9H,1-2H3/b9-7+,10-8+.
What are the key properties of 4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine?
4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 150.18 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 89299878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).