(4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one

C10H13NO2 — CID 5380831

IUPAC(4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCO/N=C1\C=C(C)C(=O)C(C)=C1C
InChIInChI=1S/C10H13NO2/c1-6-5-9(11-13-4)7(2)8(3)10(6)12/h5H,1-4H3/b11-9+
InChIKeyQLXKAQSPDVWVIV-PKNBQFBNSA-N
MW179.22 g/mol
LogP1.85
Rot. Bonds1

About (4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one

(4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 5380831) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
PubChem CID5380831
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCO/N=C1\C=C(C)C(=O)C(C)=C1C
InChIInChI=1S/C10H13NO2/c1-6-5-9(11-13-4)7(2)8(3)10(6)12/h5H,1-4H3/b11-9+
InChIKeyQLXKAQSPDVWVIV-PKNBQFBNSA-N
XLogP1.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one (CID 5380831) is (4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one is CO/N=C1\C=C(C)C(=O)C(C)=C1C.
What is the InChIKey of (4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is QLXKAQSPDVWVIV-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-5-9(11-13-4)7(2)8(3)10(6)12/h5H,1-4H3/b11-9+.
What are the key properties of (4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one?
(4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 179.22 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 5380831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).