4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one

C12H17NO2 — CID 74945111

IUPAC4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCCON=C1C=C(C(C)C)C(=O)C=C1C
InChIInChI=1S/C12H17NO2/c1-5-15-13-11-7-10(8(2)3)12(14)6-9(11)4/h6-8H,5H2,1-4H3
InChIKeyIAWIYAPCCZXIGI-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.49
Rot. Bonds3

About 4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one

4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one (PubChem CID 74945111) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
PubChem CID74945111
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCCON=C1C=C(C(C)C)C(=O)C=C1C
InChIInChI=1S/C12H17NO2/c1-5-15-13-11-7-10(8(2)3)12(14)6-9(11)4/h6-8H,5H2,1-4H3
InChIKeyIAWIYAPCCZXIGI-UHFFFAOYSA-N
XLogP2.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 267144
(4Z)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 5972573
[(2-Methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
CID 74945492
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
CID 87606668
N-acetyl-5-isopropyl-2-methyl-1,4-benzoquinone monoimine
CID 129742076
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 154720167
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
CID 44189194
2,6-Bis(1,1-dimethylethyl)cyclohexa-2,5-diene-1,4-dione, 4-methyloxime
CID 619332
(4Z)-4-[(acetyloxy)imino]-5-methyl-2-(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 5922570
[(2-Methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 917195
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 5419009
2,4-Ditert-butyl-6-methoxyiminocyclohexa-2,4-dien-1-one
CID 73839626

Frequently Asked Questions

What is the IUPAC name of 4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one (CID 74945111) is 4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one is CCON=C1C=C(C(C)C)C(=O)C=C1C.
What is the InChIKey of 4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
The InChIKey is IAWIYAPCCZXIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-15-13-11-7-10(8(2)3)12(14)6-9(11)4/h6-8H,5H2,1-4H3.
What are the key properties of 4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one?
4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one has a molecular weight of 207.27 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxyimino-5-methyl-2-propan-2-ylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 74945111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).