ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine

C10H16N2O — CID 142242925

IUPACethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine
SMILESCC.[H]/N=C1\C(OC)=CC=C(C)\C1=N/[H]
InChIInChI=1S/C8H10N2O.C2H6/c1-5-3-4-6(11-2)8(10)7(5)9;1-2/h3-4,9-10H,1-2H3;1-2H3/b9-7+,10-8+;
InChIKeyYPVDCQDHECVVMI-CXDVKTACSA-N
MW180.25 g/mol
LogP2.54
Rot. Bonds1

About ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine

ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 142242925) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Nameethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID142242925
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Nameethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine
SMILESCC.[H]/N=C1\C(OC)=CC=C(C)\C1=N/[H]
InChIInChI=1S/C8H10N2O.C2H6/c1-5-3-4-6(11-2)8(10)7(5)9;1-2/h3-4,9-10H,1-2H3;1-2H3/b9-7+,10-8+;
InChIKeyYPVDCQDHECVVMI-CXDVKTACSA-N
XLogP2.54
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
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'}

Analyze ethane;3-methoxy-6-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

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine (CID 142242925) is ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine is CC.[H]/N=C1\C(OC)=CC=C(C)\C1=N/[H].
What is the InChIKey of ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is YPVDCQDHECVVMI-CXDVKTACSA-N. The full InChI is InChI=1S/C8H10N2O.C2H6/c1-5-3-4-6(11-2)8(10)7(5)9;1-2/h3-4,9-10H,1-2H3;1-2H3/b9-7+,10-8+;.
What are the key properties of ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine?
ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 180.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxy-6-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 142242925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).