2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one

C22H30N2O2 — CID 159723682

IUPAC2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one
SMILESC/N=C1\C(=O)C(C)=C(C)C(C)=C1C.CN=C1C(C)=C(C)C(=O)C(C)=C1C
InChIInChI=1S/2C11H15NO/c1-6-8(3)11(13)9(4)7(2)10(6)12-5;1-6-7(2)9(4)11(13)10(12-5)8(6)3/h2*1-5H3/b;12-10-
InChIKeyNAJBQWABQJUPPJ-MJVSHCNMSA-N
MW354.49 g/mol
LogP4.63
Rot. Bonds

About 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one

2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one (PubChem CID 159723682) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one
PubChem CID159723682
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one
SMILESC/N=C1\C(=O)C(C)=C(C)C(C)=C1C.CN=C1C(C)=C(C)C(=O)C(C)=C1C
InChIInChI=1S/2C11H15NO/c1-6-8(3)11(13)9(4)7(2)10(6)12-5;1-6-7(2)9(4)11(13)10(12-5)8(6)3/h2*1-5H3/b;12-10-
InChIKeyNAJBQWABQJUPPJ-MJVSHCNMSA-N
XLogP4.63
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

2,3,4,5-Tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one
CID 22979278

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one (CID 159723682) is 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one is C/N=C1\C(=O)C(C)=C(C)C(C)=C1C.CN=C1C(C)=C(C)C(=O)C(C)=C1C.
What is the InChIKey of 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one?
The InChIKey is NAJBQWABQJUPPJ-MJVSHCNMSA-N. The full InChI is InChI=1S/2C11H15NO/c1-6-8(3)11(13)9(4)7(2)10(6)12-5;1-6-7(2)9(4)11(13)10(12-5)8(6)3/h2*1-5H3/b;12-10-.
What are the key properties of 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one?
2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one has a molecular weight of 354.49 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one;2,3,5,6-tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 159723682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).