4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one

C11H15NO2 — CID 174483364

IUPAC4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one
SMILESCON=C1C=CC(CCC(C)=O)=CC1
InChIInChI=1S/C11H15NO2/c1-9(13)3-4-10-5-7-11(8-6-10)12-14-2/h5-7H,3-4,8H2,1-2H3
InChIKeyZNBIKWRIKKMPIR-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.24
Rot. Bonds4

About 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one

4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one (PubChem CID 174483364) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one
PubChem CID174483364
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one
SMILESCON=C1C=CC(CCC(C)=O)=CC1
InChIInChI=1S/C11H15NO2/c1-9(13)3-4-10-5-7-11(8-6-10)12-14-2/h5-7H,3-4,8H2,1-2H3
InChIKeyZNBIKWRIKKMPIR-UHFFFAOYSA-N
XLogP2.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one?
The IUPAC name of 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one (CID 174483364) is 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one.
What is the SMILES notation for 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one?
The canonical SMILES for 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one is CON=C1C=CC(CCC(C)=O)=CC1.
What is the InChIKey of 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one?
The InChIKey is ZNBIKWRIKKMPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-9(13)3-4-10-5-7-11(8-6-10)12-14-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one?
4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one has a molecular weight of 193.25 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyiminocyclohexa-1,5-dien-1-yl)butan-2-one is sourced from PubChem (CID 174483364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).