2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one

C14H13NO — CID 12612114

IUPAC2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one
SMILESCC1=CC(=Nc2ccccc2)C=C(C)C1=O
InChIInChI=1S/C14H13NO/c1-10-8-13(9-11(2)14(10)16)15-12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyVMNUOKMJDYJSDM-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.23
Rot. Bonds1

About 2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one

2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one (PubChem CID 12612114) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one
PubChem CID12612114
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one
SMILESCC1=CC(=Nc2ccccc2)C=C(C)C1=O
InChIInChI=1S/C14H13NO/c1-10-8-13(9-11(2)14(10)16)15-12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyVMNUOKMJDYJSDM-UHFFFAOYSA-N
XLogP3.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.23
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 2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one (CID 12612114) is 2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one is CC1=CC(=Nc2ccccc2)C=C(C)C1=O.
What is the InChIKey of 2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one?
The InChIKey is VMNUOKMJDYJSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-10-8-13(9-11(2)14(10)16)15-12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of 2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one?
2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one has a molecular weight of 211.26 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12612114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).