2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine

C9H12N2O — CID 23467541

IUPAC2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C(C)/C(=N\[H])C(C)=C1OC
InChIInChI=1S/C9H12N2O/c1-5-4-7(10)9(12-3)6(2)8(5)11/h4,10-11H,1-3H3/b10-7+,11-8+
InChIKeyYPSHNFKRABPGLS-AMMQDNIMSA-N
MW164.21 g/mol
LogP1.91
Rot. Bonds1

About 2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine

2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 23467541) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine
PubChem CID23467541
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C(C)/C(=N\[H])C(C)=C1OC
InChIInChI=1S/C9H12N2O/c1-5-4-7(10)9(12-3)6(2)8(5)11/h4,10-11H,1-3H3/b10-7+,11-8+
InChIKeyYPSHNFKRABPGLS-AMMQDNIMSA-N
XLogP1.91
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine (CID 23467541) is 2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C(C)/C(=N\[H])C(C)=C1OC.
What is the InChIKey of 2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is YPSHNFKRABPGLS-AMMQDNIMSA-N. The full InChI is InChI=1S/C9H12N2O/c1-5-4-7(10)9(12-3)6(2)8(5)11/h4,10-11H,1-3H3/b10-7+,11-8+.
What are the key properties of 2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine?
2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 164.21 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 23467541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).