N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide

C15H13NO2 — CID 3555038

IUPACN-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide
SMILESCC1=C/C(=N/C(=O)Cc2ccccc2)C=CC1=O
InChIInChI=1S/C15H13NO2/c1-11-9-13(7-8-14(11)17)16-15(18)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b16-13+
InChIKeyRYWCXZFQXCIOLB-DTQAZKPQSA-N
MW239.27 g/mol
LogP2.28
Rot. Bonds2

About N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide

N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide (PubChem CID 3555038) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide.

Molecular Properties

Compound NameN-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide
PubChem CID3555038
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC NameN-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide
SMILESCC1=C/C(=N/C(=O)Cc2ccccc2)C=CC1=O
InChIInChI=1S/C15H13NO2/c1-11-9-13(7-8-14(11)17)16-15(18)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b16-13+
InChIKeyRYWCXZFQXCIOLB-DTQAZKPQSA-N
XLogP2.28
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.28
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

benzene;1-phenylpropan-2-one
CID 21430852
[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] methanesulfonate
CID 5258660
1,3-diphenyl(213C)propan-2-one
CID 100945080
2-phenylacetic acid;silver
CID 50912513
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112
1-iodo-3-phenylpropan-2-one
CID 11425437
zinc;2-phenylacetyl chloride;dichloride
CID 175497500
N-ethylethanamine;2-phenylacetic acid
CID 143630479
ethyl 2-phenylacetate
CID 7590
lithium 2-phenylacetate
CID 19205773

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide?
The IUPAC name of N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide (CID 3555038) is N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide.
What is the SMILES notation for N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide?
The canonical SMILES for N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide is CC1=C/C(=N/C(=O)Cc2ccccc2)C=CC1=O.
What is the InChIKey of N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide?
The InChIKey is RYWCXZFQXCIOLB-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H13NO2/c1-11-9-13(7-8-14(11)17)16-15(18)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b16-13+.
What are the key properties of N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide?
N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide has a molecular weight of 239.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2-phenylacetamide is sourced from PubChem (CID 3555038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).