fluoro 2-nitrobutanoate

C4H6FNO4 — CID 14593269

IUPACfluoro 2-nitrobutanoate
SMILESCCC(C(=O)OF)[N+](=O)[O-]
InChIInChI=1S/C4H6FNO4/c1-2-3(6(8)9)4(7)10-5/h3H,2H2,1H3
InChIKeyHFOFNKLGTWPQJN-UHFFFAOYSA-N
MW151.09 g/mol
LogP0.47
Rot. Bonds3

About fluoro 2-nitrobutanoate

fluoro 2-nitrobutanoate (PubChem CID 14593269) has the molecular formula C4H6FNO4 and a molecular weight of 151.09 g/mol. Its IUPAC name is fluoro 2-nitrobutanoate.

Molecular Properties

Compound Namefluoro 2-nitrobutanoate
PubChem CID14593269
Molecular FormulaC4H6FNO4
Molecular Weight151.09 g/mol
Exact Mass151.03
IUPAC Namefluoro 2-nitrobutanoate
SMILESCCC(C(=O)OF)[N+](=O)[O-]
InChIInChI=1S/C4H6FNO4/c1-2-3(6(8)9)4(7)10-5/h3H,2H2,1H3
InChIKeyHFOFNKLGTWPQJN-UHFFFAOYSA-N
XLogP0.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.09
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 fluoro 2-nitrobutanoate?
The IUPAC name of fluoro 2-nitrobutanoate (CID 14593269) is fluoro 2-nitrobutanoate.
What is the SMILES notation for fluoro 2-nitrobutanoate?
The canonical SMILES for fluoro 2-nitrobutanoate is CCC(C(=O)OF)[N+](=O)[O-].
What is the InChIKey of fluoro 2-nitrobutanoate?
The InChIKey is HFOFNKLGTWPQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FNO4/c1-2-3(6(8)9)4(7)10-5/h3H,2H2,1H3.
What are the key properties of fluoro 2-nitrobutanoate?
fluoro 2-nitrobutanoate has a molecular weight of 151.09 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-nitrobutanoate is sourced from PubChem (CID 14593269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).