[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate

C17H15NO3 — CID 2304811

IUPAC[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate
SMILESCC1=CC(=O)C=C(C)C1=NOC(=O)/C=C\c1ccccc1
InChIInChI=1S/C17H15NO3/c1-12-10-15(19)11-13(2)17(12)18-21-16(20)9-8-14-6-4-3-5-7-14/h3-11H,1-2H3/b9-8-
InChIKeyKDCGPKQNBSVSIL-HJWRWDBZSA-N
MW281.31 g/mol
LogP3.07
Rot. Bonds3

About [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate

[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate (PubChem CID 2304811) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate
PubChem CID2304811
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate
SMILESCC1=CC(=O)C=C(C)C1=NOC(=O)/C=C\c1ccccc1
InChIInChI=1S/C17H15NO3/c1-12-10-15(19)11-13(2)17(12)18-21-16(20)9-8-14-6-4-3-5-7-14/h3-11H,1-2H3/b9-8-
InChIKeyKDCGPKQNBSVSIL-HJWRWDBZSA-N
XLogP3.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate with MolForge

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Related Compounds

(E)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3-phenylprop-2-enamide
CID 6267512
[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate
CID 680309
acetyl 3-phenylprop-2-enoate
CID 57206996
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate
CID 129438079
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
amino 3-phenylprop-2-enoate
CID 67189797
dimethylamino (E)-3-phenylprop-2-enoate
CID 174325231
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781

Frequently Asked Questions

What is the IUPAC name of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate?
The IUPAC name of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate (CID 2304811) is [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate?
The canonical SMILES for [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate is CC1=CC(=O)C=C(C)C1=NOC(=O)/C=C\c1ccccc1.
What is the InChIKey of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate?
The InChIKey is KDCGPKQNBSVSIL-HJWRWDBZSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-10-15(19)11-13(2)17(12)18-21-16(20)9-8-14-6-4-3-5-7-14/h3-11H,1-2H3/b9-8-.
What are the key properties of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate?
[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate has a molecular weight of 281.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 2304811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).