4-methyl-6-methyliminocyclohexa-2,4-dien-1-one

C8H9NO — CID 176970254

IUPAC4-methyl-6-methyliminocyclohexa-2,4-dien-1-one
SMILESC/N=C1\C=C(C)C=CC1=O
InChIInChI=1S/C8H9NO/c1-6-3-4-8(10)7(5-6)9-2/h3-5H,1-2H3/b9-7+
InChIKeyVGCVSLPKKWQYSO-VQHVLOKHSA-N
MW135.17 g/mol
LogP1.14
Rot. Bonds

About 4-methyl-6-methyliminocyclohexa-2,4-dien-1-one

4-methyl-6-methyliminocyclohexa-2,4-dien-1-one (PubChem CID 176970254) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-methyl-6-methyliminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-methyl-6-methyliminocyclohexa-2,4-dien-1-one
PubChem CID176970254
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name4-methyl-6-methyliminocyclohexa-2,4-dien-1-one
SMILESC/N=C1\C=C(C)C=CC1=O
InChIInChI=1S/C8H9NO/c1-6-3-4-8(10)7(5-6)9-2/h3-5H,1-2H3/b9-7+
InChIKeyVGCVSLPKKWQYSO-VQHVLOKHSA-N
XLogP1.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2,4,6,6-Tetramethyl-3(6H)-pyridinone
CID 21775038
6(2H)-Quinolone, 2,2,4-trimethyl-
CID 6451639
N-(3-Methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
CID 18338381
Benz[b]azocinedione
CID 19879807
Quinolin-3-one
CID 19958894
5-Acetylbenzimidazolone
CID 20454088
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
[(6E)-6-methylimino-1-cyclohexa-2,4-dienylidene]methanone
CID 24975403
p-Diazoacetophenon
CID 129634405
N-acetyl-2-methyl-1,4-benzoquinone monoimine
CID 129742316
N-(6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
CID 129135
4aH-acridin-2-one
CID 13507519

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-methyliminocyclohexa-2,4-dien-1-one?
The IUPAC name of 4-methyl-6-methyliminocyclohexa-2,4-dien-1-one (CID 176970254) is 4-methyl-6-methyliminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-methyl-6-methyliminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-methyl-6-methyliminocyclohexa-2,4-dien-1-one is C/N=C1\C=C(C)C=CC1=O.
What is the InChIKey of 4-methyl-6-methyliminocyclohexa-2,4-dien-1-one?
The InChIKey is VGCVSLPKKWQYSO-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H9NO/c1-6-3-4-8(10)7(5-6)9-2/h3-5H,1-2H3/b9-7+.
What are the key properties of 4-methyl-6-methyliminocyclohexa-2,4-dien-1-one?
4-methyl-6-methyliminocyclohexa-2,4-dien-1-one has a molecular weight of 135.17 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-methyliminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 176970254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).