4-methyliminocyclohexa-2,5-dien-1-one

C7H7NO — CID 12851546

IUPAC4-methyliminocyclohexa-2,5-dien-1-one
SMILESCN=C1C=CC(=O)C=C1
InChIInChI=1S/C7H7NO/c1-8-6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyXSAPCLGTQLCEGU-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.75
Rot. Bonds

About 4-methyliminocyclohexa-2,5-dien-1-one

4-methyliminocyclohexa-2,5-dien-1-one (PubChem CID 12851546) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 4-methyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methyliminocyclohexa-2,5-dien-1-one
PubChem CID12851546
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name4-methyliminocyclohexa-2,5-dien-1-one
SMILESCN=C1C=CC(=O)C=C1
InChIInChI=1S/C7H7NO/c1-8-6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyXSAPCLGTQLCEGU-UHFFFAOYSA-N
XLogP0.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.75
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-methyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methyliminocyclohexa-2,5-dien-1-one (CID 12851546) is 4-methyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methyliminocyclohexa-2,5-dien-1-one is CN=C1C=CC(=O)C=C1.
What is the InChIKey of 4-methyliminocyclohexa-2,5-dien-1-one?
The InChIKey is XSAPCLGTQLCEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-8-6-2-4-7(9)5-3-6/h2-5H,1H3.
What are the key properties of 4-methyliminocyclohexa-2,5-dien-1-one?
4-methyliminocyclohexa-2,5-dien-1-one has a molecular weight of 121.14 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12851546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).