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

C8H6FNO3 — CID 87789004

IUPAC[(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C=C1F
InChIInChI=1S/C8H6FNO3/c1-5(11)13-10-8-3-2-6(12)4-7(8)9/h2-4H,1H3
InChIKeyAUMXLPQXSQJDPL-UHFFFAOYSA-N
MW183.14 g/mol
LogP0.90
Rot. Bonds1

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

[(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 87789004) has the molecular formula C8H6FNO3 and a molecular weight of 183.14 g/mol. Its IUPAC name is [(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID87789004
Molecular FormulaC8H6FNO3
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Name[(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C=C1F
InChIInChI=1S/C8H6FNO3/c1-5(11)13-10-8-3-2-6(12)4-7(8)9/h2-4H,1H3
InChIKeyAUMXLPQXSQJDPL-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': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 87789004) is [(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=CC(=O)C=C1F.
What is the InChIKey of [(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is AUMXLPQXSQJDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO3/c1-5(11)13-10-8-3-2-6(12)4-7(8)9/h2-4H,1H3.
What are the key properties of [(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(2-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 [(2-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 87789004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).