(4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one

C8H9NO2 — CID 12654066

IUPAC(4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one
SMILESCO/N=C1\C=CC(=O)C(C)=C1
InChIInChI=1S/C8H9NO2/c1-6-5-7(9-11-2)3-4-8(6)10/h3-5H,1-2H3/b9-7+
InChIKeyFKZMLYQGNUWFLV-VQHVLOKHSA-N
MW151.16 g/mol
LogP1.07
Rot. Bonds1

About (4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one

(4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one (PubChem CID 12654066) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is (4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one
PubChem CID12654066
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name(4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one
SMILESCO/N=C1\C=CC(=O)C(C)=C1
InChIInChI=1S/C8H9NO2/c1-6-5-7(9-11-2)3-4-8(6)10/h3-5H,1-2H3/b9-7+
InChIKeyFKZMLYQGNUWFLV-VQHVLOKHSA-N
XLogP1.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.07
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

[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate
CID 5258660
2-methylcyclohexa-2,5-diene-1,4-dione
CID 141014502
4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one
CID 87893085
4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 3551741
N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide
CID 3555038
(4E)-2-methyl-4-[(2E)-2-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 23542913
[(E)-[3-(methoxymethyl)-4-oxocyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 22062187
5,6,7,8-tetrachloro-4-methoxyiminonaphthalen-1-one
CID 88532114
3,5-dimethylmorpholine;2-methylcyclohexa-2,5-diene-1,4-dione
CID 174853513
cyclohexa-2,5-diene-1,4-dione;methoxymethane
CID 66691489
2-methoxyiminocyclopent-4-ene-1,3-dione
CID 144731310
2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione
CID 20698055

Frequently Asked Questions

What is the IUPAC name of (4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one (CID 12654066) is (4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one is CO/N=C1\C=CC(=O)C(C)=C1.
What is the InChIKey of (4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one?
The InChIKey is FKZMLYQGNUWFLV-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H9NO2/c1-6-5-7(9-11-2)3-4-8(6)10/h3-5H,1-2H3/b9-7+.
What are the key properties of (4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one?
(4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one has a molecular weight of 151.16 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methoxyimino-2-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12654066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).