5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid

C9H8FNO4 — CID 89339850

IUPAC5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCC1(F)C=CC=C(C(=O)O)C([N+](=O)[O-])=C1
InChIInChI=1S/C9H8FNO4/c1-9(10)4-2-3-6(8(12)13)7(5-9)11(14)15/h2-5H,1H3,(H,12,13)
InChIKeyZVJIJNLQLAUHBG-UHFFFAOYSA-N
MW213.16 g/mol
LogP1.46
Rot. Bonds2

About 5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid

5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 89339850) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is 5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID89339850
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCC1(F)C=CC=C(C(=O)O)C([N+](=O)[O-])=C1
InChIInChI=1S/C9H8FNO4/c1-9(10)4-2-3-6(8(12)13)7(5-9)11(14)15/h2-5H,1H3,(H,12,13)
InChIKeyZVJIJNLQLAUHBG-UHFFFAOYSA-N
XLogP1.46
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of 5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid (CID 89339850) is 5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for 5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid is CC1(F)C=CC=C(C(=O)O)C([N+](=O)[O-])=C1.
What is the InChIKey of 5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is ZVJIJNLQLAUHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c1-9(10)4-2-3-6(8(12)13)7(5-9)11(14)15/h2-5H,1H3,(H,12,13).
What are the key properties of 5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 213.16 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methyl-7-nitrocyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 89339850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).