4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid

C7H6FNO4 — CID 68511790

IUPAC4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC(F)([N+](=O)[O-])C=C1
InChIInChI=1S/C7H6FNO4/c8-7(9(12)13)3-1-5(2-4-7)6(10)11/h1-3H,4H2,(H,10,11)
InChIKeyYMIQUNFOITZXRR-UHFFFAOYSA-N
MW187.13 g/mol
LogP0.90
Rot. Bonds2

About 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid

4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 68511790) has the molecular formula C7H6FNO4 and a molecular weight of 187.13 g/mol. Its IUPAC name is 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID68511790
Molecular FormulaC7H6FNO4
Molecular Weight187.13 g/mol
Exact Mass187.03
IUPAC Name4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC(F)([N+](=O)[O-])C=C1
InChIInChI=1S/C7H6FNO4/c8-7(9(12)13)3-1-5(2-4-7)6(10)11/h1-3H,4H2,(H,10,11)
InChIKeyYMIQUNFOITZXRR-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid (CID 68511790) is 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CCC(F)([N+](=O)[O-])C=C1.
What is the InChIKey of 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is YMIQUNFOITZXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO4/c8-7(9(12)13)3-1-5(2-4-7)6(10)11/h1-3H,4H2,(H,10,11).
What are the key properties of 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid?
4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 187.13 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 68511790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).