4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one

C9H11NO — CID 163958560

IUPAC4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=C(C)C(=O)C(C)=C1C
InChIInChI=1S/C9H11NO/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10H,1-3H3/b10-8+
InChIKeySFNJFKXAEMCVAA-CSKARUKUSA-N
MW149.19 g/mol
LogP1.87
Rot. Bonds

About 4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one

4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 163958560) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
PubChem CID163958560
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=C(C)C(=O)C(C)=C1C
InChIInChI=1S/C9H11NO/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10H,1-3H3/b10-8+
InChIKeySFNJFKXAEMCVAA-CSKARUKUSA-N
XLogP1.87
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

2,4,6,6-Tetramethyl-3(6H)-pyridinone
CID 21775038
Diethylquinoneimine
CID 150565
4-Methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 267144
2,5-Cyclohexadien-1-one, 3,5-dimethyl-4-imino-
CID 3076715
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
Methylbenzoquinone monoimine
CID 20516795
Acetyl-p-benzoquinone imine
CID 57237125
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
2-Ethyl-benzoquinone imine
CID 132277171
(4Z)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 5972573
(E)-6-fluoro-4-imino-3-methylideneoct-5-en-2-one
CID 123392429
N-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea
CID 129756862

Frequently Asked Questions

What is the IUPAC name of 4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one (CID 163958560) is 4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one is [H]/N=C1\C=C(C)C(=O)C(C)=C1C.
What is the InChIKey of 4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is SFNJFKXAEMCVAA-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11NO/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10H,1-3H3/b10-8+.
What are the key properties of 4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one?
4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 163958560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).