methyl 3-fluoro-4-nitrobenzoate

C8H6FNO4 — CID 592761

IUPACmethyl 3-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,1H3
InChIKeyFKMZNQQOPCCUTD-UHFFFAOYSA-N
MW199.14 g/mol
LogP1.52
Rot. Bonds2

About methyl 3-fluoro-4-nitrobenzoate

methyl 3-fluoro-4-nitrobenzoate (PubChem CID 592761) has the molecular formula C8H6FNO4 and a molecular weight of 199.14 g/mol. Its IUPAC name is methyl 3-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-nitrobenzoate
PubChem CID592761
Molecular FormulaC8H6FNO4
Molecular Weight199.14 g/mol
Exact Mass199.03
IUPAC Namemethyl 3-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,1H3
InChIKeyFKMZNQQOPCCUTD-UHFFFAOYSA-N
XLogP1.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.14
LogP ≤ 51.52
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-nitrobenzoate?
The IUPAC name of methyl 3-fluoro-4-nitrobenzoate (CID 592761) is methyl 3-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 3-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 3-fluoro-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-nitrobenzoate?
The InChIKey is FKMZNQQOPCCUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,1H3.
What are the key properties of methyl 3-fluoro-4-nitrobenzoate?
methyl 3-fluoro-4-nitrobenzoate has a molecular weight of 199.14 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-nitrobenzoate is sourced from PubChem (CID 592761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).