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

C12H9NO — CID 603052

IUPAC4-phenyliminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C12H9NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9H
InChIKeyDTYANCALLQJURE-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.45
Rot. Bonds1

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

4-phenyliminocyclohexa-2,5-dien-1-one (PubChem CID 603052) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-phenyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-phenyliminocyclohexa-2,5-dien-1-one
PubChem CID603052
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name4-phenyliminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=Nc2ccccc2)C=C1
InChIInChI=1S/C12H9NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9H
InChIKeyDTYANCALLQJURE-UHFFFAOYSA-N
XLogP2.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.45
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-phenyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-phenyliminocyclohexa-2,5-dien-1-one (CID 603052) is 4-phenyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-phenyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-phenyliminocyclohexa-2,5-dien-1-one is O=C1C=CC(=Nc2ccccc2)C=C1.
What is the InChIKey of 4-phenyliminocyclohexa-2,5-dien-1-one?
The InChIKey is DTYANCALLQJURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9H.
What are the key properties of 4-phenyliminocyclohexa-2,5-dien-1-one?
4-phenyliminocyclohexa-2,5-dien-1-one has a molecular weight of 183.21 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 603052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).