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'}

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Related Compounds

2-Bromo-2-nitrobenzoic acid
CID 87794817
6-Fluoro-3,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid
CID 22269777
1,5-Difluoro-4-nitrobenzoic acid
CID 67159634
4-Fluoro-4-nitrocyclohexa-2,5-diene-1-carboxylic acid
CID 68511787
3-Fluoro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 87186892
6-Nitro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 87652363
2-Fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 148998414
3-Chloro-4,6-difluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 149938327
1-Fluoro-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 151556921
Methyl 6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylate
CID 152694110
6-Fluoro-1,6-dinitrocyclohexa-2,4-diene-1-carboxylic acid
CID 153732185
6-Methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 20043402

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).