6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid

C7H5FN2O6 — CID 22269777

IUPAC6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C([N+](=O)[O-])C=CC1(F)[N+](=O)[O-]
InChIInChI=1S/C7H5FN2O6/c8-7(10(15)16)2-1-4(9(13)14)3-5(7)6(11)12/h1-3,5H,(H,11,12)
InChIKeyBWBJXOMAQCOIPG-UHFFFAOYSA-N
MW232.12 g/mol
LogP0.36
Rot. Bonds3

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

6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 22269777) has the molecular formula C7H5FN2O6 and a molecular weight of 232.12 g/mol. Its IUPAC name is 6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID22269777
Molecular FormulaC7H5FN2O6
Molecular Weight232.12 g/mol
Exact Mass232.01
IUPAC Name6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C([N+](=O)[O-])C=CC1(F)[N+](=O)[O-]
InChIInChI=1S/C7H5FN2O6/c8-7(10(15)16)2-1-4(9(13)14)3-5(7)6(11)12/h1-3,5H,(H,11,12)
InChIKeyBWBJXOMAQCOIPG-UHFFFAOYSA-N
XLogP0.36
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid (CID 22269777) is 6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C([N+](=O)[O-])C=CC1(F)[N+](=O)[O-].
What is the InChIKey of 6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BWBJXOMAQCOIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2O6/c8-7(10(15)16)2-1-4(9(13)14)3-5(7)6(11)12/h1-3,5H,(H,11,12).
What are the key properties of 6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 232.12 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 22269777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).