methyl 3-fluoro-4-nitrobutanoate

C5H8FNO4 — CID 145275611

IUPACmethyl 3-fluoro-4-nitrobutanoate
SMILESCOC(=O)CC(F)C[N+](=O)[O-]
InChIInChI=1S/C5H8FNO4/c1-11-5(8)2-4(6)3-7(9)10/h4H,2-3H2,1H3
InChIKeyYVSAZIFEPLHJCJ-UHFFFAOYSA-N
MW165.12 g/mol
LogP0.16
Rot. Bonds4

About methyl 3-fluoro-4-nitrobutanoate

methyl 3-fluoro-4-nitrobutanoate (PubChem CID 145275611) has the molecular formula C5H8FNO4 and a molecular weight of 165.12 g/mol. Its IUPAC name is methyl 3-fluoro-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-nitrobutanoate
PubChem CID145275611
Molecular FormulaC5H8FNO4
Molecular Weight165.12 g/mol
Exact Mass165.04
IUPAC Namemethyl 3-fluoro-4-nitrobutanoate
SMILESCOC(=O)CC(F)C[N+](=O)[O-]
InChIInChI=1S/C5H8FNO4/c1-11-5(8)2-4(6)3-7(9)10/h4H,2-3H2,1H3
InChIKeyYVSAZIFEPLHJCJ-UHFFFAOYSA-N
XLogP0.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 50.16
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 methyl 3-fluoro-4-nitrobutanoate?
The IUPAC name of methyl 3-fluoro-4-nitrobutanoate (CID 145275611) is methyl 3-fluoro-4-nitrobutanoate.
What is the SMILES notation for methyl 3-fluoro-4-nitrobutanoate?
The canonical SMILES for methyl 3-fluoro-4-nitrobutanoate is COC(=O)CC(F)C[N+](=O)[O-].
What is the InChIKey of methyl 3-fluoro-4-nitrobutanoate?
The InChIKey is YVSAZIFEPLHJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO4/c1-11-5(8)2-4(6)3-7(9)10/h4H,2-3H2,1H3.
What are the key properties of methyl 3-fluoro-4-nitrobutanoate?
methyl 3-fluoro-4-nitrobutanoate has a molecular weight of 165.12 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-nitrobutanoate is sourced from PubChem (CID 145275611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).