6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid

C7H6FNO4 — CID 87391076

IUPAC6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)[N+](=O)[O-]
InChIInChI=1S/C7H6FNO4/c8-7(9(12)13)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11)
InChIKeyZDAXKKIXSCEDHK-UHFFFAOYSA-N
MW187.13 g/mol
LogP0.76
Rot. Bonds2

About 6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid

6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 87391076) has the molecular formula C7H6FNO4 and a molecular weight of 187.13 g/mol. Its IUPAC name is 6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID87391076
Molecular FormulaC7H6FNO4
Molecular Weight187.13 g/mol
Exact Mass187.03
IUPAC Name6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)[N+](=O)[O-]
InChIInChI=1S/C7H6FNO4/c8-7(9(12)13)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11)
InChIKeyZDAXKKIXSCEDHK-UHFFFAOYSA-N
XLogP0.76
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.13
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-fluoro-6-nitrocyclohexa-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-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid (CID 87391076) is 6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(F)[N+](=O)[O-].
What is the InChIKey of 6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZDAXKKIXSCEDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO4/c8-7(9(12)13)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11).
What are the key properties of 6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 187.13 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 87391076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).