methyl 2-(3-fluoro-4-nitrophenyl)acetate

C9H8FNO4 — CID 10443188

IUPACmethyl 2-(3-fluoro-4-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H8FNO4/c1-15-9(12)5-6-2-3-8(11(13)14)7(10)4-6/h2-4H,5H2,1H3
InChIKeyRUUXLCCTIXFRER-UHFFFAOYSA-N
MW213.16 g/mol
LogP1.45
Rot. Bonds3

About methyl 2-(3-fluoro-4-nitrophenyl)acetate

methyl 2-(3-fluoro-4-nitrophenyl)acetate (PubChem CID 10443188) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-nitrophenyl)acetate
PubChem CID10443188
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Namemethyl 2-(3-fluoro-4-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H8FNO4/c1-15-9(12)5-6-2-3-8(11(13)14)7(10)4-6/h2-4H,5H2,1H3
InChIKeyRUUXLCCTIXFRER-UHFFFAOYSA-N
XLogP1.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 51.45
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 2-(3-fluoro-4-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-fluoro-4-nitrophenyl)acetate (CID 10443188) is methyl 2-(3-fluoro-4-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-fluoro-4-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-fluoro-4-nitrophenyl)acetate is COC(=O)Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of methyl 2-(3-fluoro-4-nitrophenyl)acetate?
The InChIKey is RUUXLCCTIXFRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c1-15-9(12)5-6-2-3-8(11(13)14)7(10)4-6/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(3-fluoro-4-nitrophenyl)acetate?
methyl 2-(3-fluoro-4-nitrophenyl)acetate has a molecular weight of 213.16 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-nitrophenyl)acetate is sourced from PubChem (CID 10443188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).