methyl 4-fluoro-4,4-dinitrobutanoate

C5H7FN2O6 — CID 119096479

IUPACmethyl 4-fluoro-4,4-dinitrobutanoate
SMILESCOC(=O)CCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7FN2O6/c1-14-4(9)2-3-5(6,7(10)11)8(12)13/h2-3H2,1H3
InChIKeyBLMUEZWHAGUDRU-UHFFFAOYSA-N
MW210.12 g/mol
LogP0.12
Rot. Bonds5

About methyl 4-fluoro-4,4-dinitrobutanoate

methyl 4-fluoro-4,4-dinitrobutanoate (PubChem CID 119096479) has the molecular formula C5H7FN2O6 and a molecular weight of 210.12 g/mol. Its IUPAC name is methyl 4-fluoro-4,4-dinitrobutanoate.

Molecular Properties

Compound Namemethyl 4-fluoro-4,4-dinitrobutanoate
PubChem CID119096479
Molecular FormulaC5H7FN2O6
Molecular Weight210.12 g/mol
Exact Mass210.03
IUPAC Namemethyl 4-fluoro-4,4-dinitrobutanoate
SMILESCOC(=O)CCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7FN2O6/c1-14-4(9)2-3-5(6,7(10)11)8(12)13/h2-3H2,1H3
InChIKeyBLMUEZWHAGUDRU-UHFFFAOYSA-N
XLogP0.12
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-4,4-dinitrobutanoate?
The IUPAC name of methyl 4-fluoro-4,4-dinitrobutanoate (CID 119096479) is methyl 4-fluoro-4,4-dinitrobutanoate.
What is the SMILES notation for methyl 4-fluoro-4,4-dinitrobutanoate?
The canonical SMILES for methyl 4-fluoro-4,4-dinitrobutanoate is COC(=O)CCC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of methyl 4-fluoro-4,4-dinitrobutanoate?
The InChIKey is BLMUEZWHAGUDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FN2O6/c1-14-4(9)2-3-5(6,7(10)11)8(12)13/h2-3H2,1H3.
What are the key properties of methyl 4-fluoro-4,4-dinitrobutanoate?
methyl 4-fluoro-4,4-dinitrobutanoate has a molecular weight of 210.12 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-4,4-dinitrobutanoate is sourced from PubChem (CID 119096479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).