6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid

C9H8FNO3 — CID 141315176

IUPAC6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)/N=C1\C=CC(F)=CC1C(=O)O
InChIInChI=1S/C9H8FNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4,7H,1H3,(H,13,14)/b11-8+
InChIKeyJPLWPAMKBZDBKL-DHZHZOJOSA-N
MW197.16 g/mol
LogP1.10
Rot. Bonds1

About 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid

6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141315176) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141315176
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)/N=C1\C=CC(F)=CC1C(=O)O
InChIInChI=1S/C9H8FNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4,7H,1H3,(H,13,14)/b11-8+
InChIKeyJPLWPAMKBZDBKL-DHZHZOJOSA-N
XLogP1.10
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid 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 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 141315176) is 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid is CC(=O)/N=C1\C=CC(F)=CC1C(=O)O.
What is the InChIKey of 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JPLWPAMKBZDBKL-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H8FNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4,7H,1H3,(H,13,14)/b11-8+.
What are the key properties of 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid?
6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 197.16 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetylimino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141315176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).