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

C16H14N2O2 — CID 70539426

IUPAC2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one
SMILESO=C1CC=CC=C1/C=N/C=C/N=C/C1=CC=CCC1=O
InChIInChI=1S/C16H14N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-6,9-12H,7-8H2/b10-9?,17-11+,18-12+
InChIKeyMZKSBHNYFLWSOK-KQGNNKFRSA-N
MW266.30 g/mol
LogP2.51
Rot. Bonds4

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

2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one (PubChem CID 70539426) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one
PubChem CID70539426
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one
SMILESO=C1CC=CC=C1/C=N/C=C/N=C/C1=CC=CCC1=O
InChIInChI=1S/C16H14N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-6,9-12H,7-8H2/b10-9?,17-11+,18-12+
InChIKeyMZKSBHNYFLWSOK-KQGNNKFRSA-N
XLogP2.51
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.51
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-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one (CID 70539426) is 2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one is O=C1CC=CC=C1/C=N/C=C/N=C/C1=CC=CCC1=O.
What is the InChIKey of 2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one?
The InChIKey is MZKSBHNYFLWSOK-KQGNNKFRSA-N. The full InChI is InChI=1S/C16H14N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-6,9-12H,7-8H2/b10-9?,17-11+,18-12+.
What are the key properties of 2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one?
2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one has a molecular weight of 266.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]ethenyliminomethyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70539426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).