4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one

C14H11NO2 — CID 3041405

IUPAC4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one
SMILESCC(=O)c1ccc(N=C2C=CC(=O)C=C2)cc1
InChIInChI=1S/C14H11NO2/c1-10(16)11-2-4-12(5-3-11)15-13-6-8-14(17)9-7-13/h2-9H,1H3
InChIKeyPBIJFJHLHBBUFV-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.66
Rot. Bonds2

About 4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one

4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one (PubChem CID 3041405) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one
PubChem CID3041405
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one
SMILESCC(=O)c1ccc(N=C2C=CC(=O)C=C2)cc1
InChIInChI=1S/C14H11NO2/c1-10(16)11-2-4-12(5-3-11)15-13-6-8-14(17)9-7-13/h2-9H,1H3
InChIKeyPBIJFJHLHBBUFV-UHFFFAOYSA-N
XLogP2.66
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one (CID 3041405) is 4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one is CC(=O)c1ccc(N=C2C=CC(=O)C=C2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is PBIJFJHLHBBUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c1-10(16)11-2-4-12(5-3-11)15-13-6-8-14(17)9-7-13/h2-9H,1H3.
What are the key properties of 4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one?
4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 225.25 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 3041405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).