5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid

C7H6FNO4 — CID 149317413

IUPAC5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=C([N+](=O)[O-])CCC(F)=C1
InChIInChI=1S/C7H6FNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h3H,1-2H2,(H,10,11)
InChIKeyXZTZWOQYJCLTBD-UHFFFAOYSA-N
MW187.13 g/mol
LogP1.25
Rot. Bonds2

About 5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid

5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 149317413) has the molecular formula C7H6FNO4 and a molecular weight of 187.13 g/mol. Its IUPAC name is 5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID149317413
Molecular FormulaC7H6FNO4
Molecular Weight187.13 g/mol
Exact Mass187.03
IUPAC Name5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=C([N+](=O)[O-])CCC(F)=C1
InChIInChI=1S/C7H6FNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h3H,1-2H2,(H,10,11)
InChIKeyXZTZWOQYJCLTBD-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nitro-fulvic acid
CID 153924907
4,4-Difluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 67487443
4-Fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 68511790
2,3,4-Trifluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 142695988
4-Fluoro-3-nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 144096415
(3E)-5-fluoro-2-methylidene-4-nitrohexa-3,5-dienoic acid
CID 144096485
2,3,4,5-Tetrafluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 156633769
6-Fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 156795480
5-Fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 163641552
3,3-Difluoro-6-methyl-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 176265075
4-Hydroxy-2,4-dinitrobenzoic acid
CID 129849794
2-Nitro-3-sulfanylidenecyclohexa-1,5-diene-1-carboxylic acid
CID 21260901

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid (CID 149317413) is 5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=C([N+](=O)[O-])CCC(F)=C1.
What is the InChIKey of 5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is XZTZWOQYJCLTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h3H,1-2H2,(H,10,11).
What are the key properties of 5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid?
5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 187.13 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitrocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 149317413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).