[(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate

C8H6FNO3 — CID 74040347

IUPAC[(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C(F)=C1
InChIInChI=1S/C8H6FNO3/c1-5(11)13-10-6-2-3-8(12)7(9)4-6/h2-4H,1H3
InChIKeyFUXFHMDHBIFYAL-UHFFFAOYSA-N
MW183.14 g/mol
LogP0.90
Rot. Bonds1

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

[(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 74040347) has the molecular formula C8H6FNO3 and a molecular weight of 183.14 g/mol. Its IUPAC name is [(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID74040347
Molecular FormulaC8H6FNO3
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Name[(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C(F)=C1
InChIInChI=1S/C8H6FNO3/c1-5(11)13-10-6-2-3-8(12)7(9)4-6/h2-4H,1H3
InChIKeyFUXFHMDHBIFYAL-UHFFFAOYSA-N
XLogP0.90
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 74040347) is [(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=CC(=O)C(F)=C1.
What is the InChIKey of [(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is FUXFHMDHBIFYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO3/c1-5(11)13-10-6-2-3-8(12)7(9)4-6/h2-4H,1H3.
What are the key properties of [(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate has a molecular weight of 183.14 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 74040347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).