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

C7H6FNO5 — CID 87186892

IUPAC3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(F)C=CC1(O)[N+](=O)[O-]
InChIInChI=1S/C7H6FNO5/c8-4-1-2-7(12,9(13)14)5(3-4)6(10)11/h1-3,5,12H,(H,10,11)
InChIKeyWAJHJKBMPIAOFA-UHFFFAOYSA-N
MW203.13 g/mol
LogP0.08
Rot. Bonds2

About 3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid

3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 87186892) has the molecular formula C7H6FNO5 and a molecular weight of 203.13 g/mol. Its IUPAC name is 3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID87186892
Molecular FormulaC7H6FNO5
Molecular Weight203.13 g/mol
Exact Mass203.02
IUPAC Name3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(F)C=CC1(O)[N+](=O)[O-]
InChIInChI=1S/C7H6FNO5/c8-4-1-2-7(12,9(13)14)5(3-4)6(10)11/h1-3,5,12H,(H,10,11)
InChIKeyWAJHJKBMPIAOFA-UHFFFAOYSA-N
XLogP0.08
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.13
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid (CID 87186892) is 3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(F)C=CC1(O)[N+](=O)[O-].
What is the InChIKey of 3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WAJHJKBMPIAOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO5/c8-4-1-2-7(12,9(13)14)5(3-4)6(10)11/h1-3,5,12H,(H,10,11).
What are the key properties of 3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 203.13 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 87186892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).