4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one

C9H8N2O3 — CID 71333868

IUPAC4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one
SMILESO=C1C=CC(=NC2CONC2=O)C=C1
InChIInChI=1S/C9H8N2O3/c12-7-3-1-6(2-4-7)10-8-5-14-11-9(8)13/h1-4,8H,5H2,(H,11,13)
InChIKeyDVFKBPVEENUAHX-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.45
Rot. Bonds1

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

4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one (PubChem CID 71333868) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one
PubChem CID71333868
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one
SMILESO=C1C=CC(=NC2CONC2=O)C=C1
InChIInChI=1S/C9H8N2O3/c12-7-3-1-6(2-4-7)10-8-5-14-11-9(8)13/h1-4,8H,5H2,(H,11,13)
InChIKeyDVFKBPVEENUAHX-UHFFFAOYSA-N
XLogP-0.45
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one?
The IUPAC name of 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one (CID 71333868) is 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one.
What is the SMILES notation for 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one?
The canonical SMILES for 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one is O=C1C=CC(=NC2CONC2=O)C=C1.
What is the InChIKey of 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one?
The InChIKey is DVFKBPVEENUAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c12-7-3-1-6(2-4-7)10-8-5-14-11-9(8)13/h1-4,8H,5H2,(H,11,13).
What are the key properties of 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one?
4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one has a molecular weight of 192.17 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,2-oxazolidin-3-one is sourced from PubChem (CID 71333868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).