2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one

C18H18N2O2 — CID 70538594

IUPAC2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one
SMILESCC(/N=C/C1=CC=CCC1=O)=C(C)/N=C/C1=CC=CCC1=O
InChIInChI=1S/C18H18N2O2/c1-13(19-11-15-7-3-5-9-17(15)21)14(2)20-12-16-8-4-6-10-18(16)22/h3-8,11-12H,9-10H2,1-2H3/b14-13?,19-11+,20-12+
InChIKeyOEBAVAVOENOPNX-XYMBYQLNSA-N
MW294.35 g/mol
LogP3.29
Rot. Bonds4

About 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one

2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one (PubChem CID 70538594) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one
PubChem CID70538594
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one
SMILESCC(/N=C/C1=CC=CCC1=O)=C(C)/N=C/C1=CC=CCC1=O
InChIInChI=1S/C18H18N2O2/c1-13(19-11-15-7-3-5-9-17(15)21)14(2)20-12-16-8-4-6-10-18(16)22/h3-8,11-12H,9-10H2,1-2H3/b14-13?,19-11+,20-12+
InChIKeyOEBAVAVOENOPNX-XYMBYQLNSA-N
XLogP3.29
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 59944919
(1E,4E)-1-(2,3-dihydropyridin-5-yl)-5-(3,4-dihydropyridin-5-yl)penta-1,4-dien-3-one
CID 68193094
2-[2-[(6-Oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one
CID 70539426
2-[4-[(6-Oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one
CID 70539597
(4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one
CID 123249957
(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one
CID 123808144
(9Z)-7-methyl-8-methylidene-9-[1-(2-methylprop-2-enylideneamino)ethylidene]dodeca-6,10-diene-2,5-dione
CID 123809571
4-methyl-6H-1-benzazepine-3,7-dione
CID 132226474
(Z)-N-[(E)-but-2-en-2-yl]-2-ethylbut-2-en-1-imine;ethane;(Z)-non-4-en-3-one
CID 141877174
ethane;(Z)-3-methyl-4-(6-methyl-3,4-dihydropyridin-5-yl)but-3-en-2-one
CID 141929331
2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one
CID 158100771
CID 173758744
CID 173758744

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one (CID 70538594) is 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one is CC(/N=C/C1=CC=CCC1=O)=C(C)/N=C/C1=CC=CCC1=O.
What is the InChIKey of 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one?
The InChIKey is OEBAVAVOENOPNX-XYMBYQLNSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13(19-11-15-7-3-5-9-17(15)21)14(2)20-12-16-8-4-6-10-18(16)22/h3-8,11-12H,9-10H2,1-2H3/b14-13?,19-11+,20-12+.
What are the key properties of 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one?
2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one has a molecular weight of 294.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70538594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).