N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide

C15H13NO2 — CID 5089876

IUPACN-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESCC1=CC(=NC(=O)c2ccccc2)C=C(C)C1=O
InChIInChI=1S/C15H13NO2/c1-10-8-13(9-11(2)14(10)17)16-15(18)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyMMAAXSSQLCASML-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.74
Rot. Bonds1

About N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide

N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide (PubChem CID 5089876) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
PubChem CID5089876
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC NameN-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESCC1=CC(=NC(=O)c2ccccc2)C=C(C)C1=O
InChIInChI=1S/C15H13NO2/c1-10-8-13(9-11(2)14(10)17)16-15(18)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyMMAAXSSQLCASML-UHFFFAOYSA-N
XLogP2.74
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.74
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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Related Compounds

(E)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3-phenylprop-2-enamide
CID 6267512
[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 5209471
benzoic acid;methanol
CID 67901482
4-[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]-2,6-dimethylphenolate
CID 102505882
N-(1-hydroxy-3-methyl-4-pyridinylidene)benzamide
CID 134113964
CID 131851272
CID 131851272
N-(iodo-methyl-oxo-λ6-sulfanylidene)benzamide
CID 167050073
4-[4-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalen-1-ylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 18737433
N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide
CID 4531375
benzoic acid;methanamine
CID 158244769
lithium 1-phenylethanone
CID 22269591
N-(1-hydroxy-4-pyridinylidene)benzamide
CID 121008000

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The IUPAC name of N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide (CID 5089876) is N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide.
What is the SMILES notation for N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The canonical SMILES for N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide is CC1=CC(=NC(=O)c2ccccc2)C=C(C)C1=O.
What is the InChIKey of N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The InChIKey is MMAAXSSQLCASML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-10-8-13(9-11(2)14(10)17)16-15(18)12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide has a molecular weight of 239.27 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide is sourced from PubChem (CID 5089876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).