dimethyl 2-fluoro-2-nitropropanedioate

C5H6FNO6 — CID 134986144

IUPACdimethyl 2-fluoro-2-nitropropanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C5H6FNO6/c1-12-3(8)5(6,7(10)11)4(9)13-2/h1-2H3
InChIKeyHDDYQVSGNJQJDG-UHFFFAOYSA-N
MW195.10 g/mol
LogP-0.73
Rot. Bonds3

About dimethyl 2-fluoro-2-nitropropanedioate

dimethyl 2-fluoro-2-nitropropanedioate (PubChem CID 134986144) has the molecular formula C5H6FNO6 and a molecular weight of 195.10 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-nitropropanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-nitropropanedioate
PubChem CID134986144
Molecular FormulaC5H6FNO6
Molecular Weight195.10 g/mol
Exact Mass195.02
IUPAC Namedimethyl 2-fluoro-2-nitropropanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C5H6FNO6/c1-12-3(8)5(6,7(10)11)4(9)13-2/h1-2H3
InChIKeyHDDYQVSGNJQJDG-UHFFFAOYSA-N
XLogP-0.73
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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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Related Compounds

Dimethyl nitromalonate
CID 226085
Diethyl fluoro(nitro)propanedioate
CID 284709
Dimethyl 2-(difluoroamino)-2-nitropropanedioate
CID 15312972
Dimethyl 2-methyl-2-nitropropanedioate
CID 14792715
Trimethyl nitromethanetricarboxylate
CID 121272574
Dimethyl 2,2-dinitropropanedioate
CID 12452037

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoro-2-nitropropanedioate?
The IUPAC name of dimethyl 2-fluoro-2-nitropropanedioate (CID 134986144) is dimethyl 2-fluoro-2-nitropropanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-nitropropanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-nitropropanedioate is COC(=O)C(F)(C(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-fluoro-2-nitropropanedioate?
The InChIKey is HDDYQVSGNJQJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FNO6/c1-12-3(8)5(6,7(10)11)4(9)13-2/h1-2H3.
What are the key properties of dimethyl 2-fluoro-2-nitropropanedioate?
dimethyl 2-fluoro-2-nitropropanedioate has a molecular weight of 195.10 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-2-nitropropanedioate is sourced from PubChem (CID 134986144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).