7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid

C10H10FNO4 — CID 153384309

IUPAC7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCC1(C)C=CC([N+](=O)[O-])=C(C(=O)O)C(F)=C1
InChIInChI=1S/C10H10FNO4/c1-10(2)4-3-7(12(15)16)8(9(13)14)6(11)5-10/h3-5H,1-2H3,(H,13,14)
InChIKeyORDBDJBGGWJAGY-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.05
Rot. Bonds2

About 7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid

7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 153384309) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is 7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID153384309
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCC1(C)C=CC([N+](=O)[O-])=C(C(=O)O)C(F)=C1
InChIInChI=1S/C10H10FNO4/c1-10(2)4-3-7(12(15)16)8(9(13)14)6(11)5-10/h3-5H,1-2H3,(H,13,14)
InChIKeyORDBDJBGGWJAGY-UHFFFAOYSA-N
XLogP2.05
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.05
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 7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of 7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid (CID 153384309) is 7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for 7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for 7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid is CC1(C)C=CC([N+](=O)[O-])=C(C(=O)O)C(F)=C1.
What is the InChIKey of 7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is ORDBDJBGGWJAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-10(2)4-3-7(12(15)16)8(9(13)14)6(11)5-10/h3-5H,1-2H3,(H,13,14).
What are the key properties of 7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 227.19 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 153384309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).