2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione

C14H8N2O3 — CID 4533126

IUPAC2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione
SMILESO=C1C=CC(=NN2C(=O)c3ccccc3C2=O)C=C1
InChIInChI=1S/C14H8N2O3/c17-10-7-5-9(6-8-10)15-16-13(18)11-3-1-2-4-12(11)14(16)19/h1-8H
InChIKeyRYZGFLGAJOUKHB-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.33
Rot. Bonds1

About 2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione

2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione (PubChem CID 4533126) has the molecular formula C14H8N2O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione
PubChem CID4533126
Molecular FormulaC14H8N2O3
Molecular Weight252.23 g/mol
Exact Mass252.05
IUPAC Name2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione
SMILESO=C1C=CC(=NN2C(=O)c3ccccc3C2=O)C=C1
InChIInChI=1S/C14H8N2O3/c17-10-7-5-9(6-8-10)15-16-13(18)11-3-1-2-4-12(11)14(16)19/h1-8H
InChIKeyRYZGFLGAJOUKHB-UHFFFAOYSA-N
XLogP1.33
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.33
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione?
The IUPAC name of 2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione (CID 4533126) is 2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione is O=C1C=CC(=NN2C(=O)c3ccccc3C2=O)C=C1.
What is the InChIKey of 2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione?
The InChIKey is RYZGFLGAJOUKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O3/c17-10-7-5-9(6-8-10)15-16-13(18)11-3-1-2-4-12(11)14(16)19/h1-8H.
What are the key properties of 2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione?
2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione has a molecular weight of 252.23 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]isoindole-1,3-dione is sourced from PubChem (CID 4533126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).