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'}

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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).