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

C13H11NO — CID 11084800

IUPAC4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one
SMILESCc1ccc(N=C2C=CC(=O)C=C2)cc1
InChIInChI=1S/C13H11NO/c1-10-2-4-11(5-3-10)14-12-6-8-13(15)9-7-12/h2-9H,1H3
InChIKeyVBXLCPFDSWRRSU-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.76
Rot. Bonds1

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

4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one (PubChem CID 11084800) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one
PubChem CID11084800
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one
SMILESCc1ccc(N=C2C=CC(=O)C=C2)cc1
InChIInChI=1S/C13H11NO/c1-10-2-4-11(5-3-10)14-12-6-8-13(15)9-7-12/h2-9H,1H3
InChIKeyVBXLCPFDSWRRSU-UHFFFAOYSA-N
XLogP2.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.76
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-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one (CID 11084800) is 4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one is Cc1ccc(N=C2C=CC(=O)C=C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is VBXLCPFDSWRRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-10-2-4-11(5-3-10)14-12-6-8-13(15)9-7-12/h2-9H,1H3.
What are the key properties of 4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one?
4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 197.24 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11084800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).