3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid

C7H6FNO4 — CID 145184589

IUPAC3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(F)=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H6FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h3H,1-2H2,(H,10,11)
InChIKeyAJORUKHSUKSNJA-UHFFFAOYSA-N
MW187.13 g/mol
LogP1.25
Rot. Bonds2

About 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid

3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 145184589) has the molecular formula C7H6FNO4 and a molecular weight of 187.13 g/mol. Its IUPAC name is 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID145184589
Molecular FormulaC7H6FNO4
Molecular Weight187.13 g/mol
Exact Mass187.03
IUPAC Name3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(F)=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H6FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h3H,1-2H2,(H,10,11)
InChIKeyAJORUKHSUKSNJA-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

5-Fluoro-5-nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 67485551
4,5,5-Trifluoro-3-nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 118123785
4-Fluoro-3-nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 144096415
6-Fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylic acid
CID 156795480
3-Nitro-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid
CID 162559299
Methyl 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylate
CID 172514211
4-Nitro-6-sulfonylcyclohexa-1,3-diene-1-carboxylic acid
CID 21982656
2-Nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 69791157
4-Nitro-6-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 88431016
4-Nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 122596970
Chloro 4-nitrocyclohexa-1,3-diene-1-carboxylate
CID 142032683
3-Nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 173126773

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid (CID 145184589) is 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC(F)=C([N+](=O)[O-])CC1.
What is the InChIKey of 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is AJORUKHSUKSNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h3H,1-2H2,(H,10,11).
What are the key properties of 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid?
3-fluoro-4-nitrocyclohexa-1,3-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 3-fluoro-4-nitrocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 145184589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).