methyl 3-(aminooxymethyl)-5-fluorobenzoate

C9H10FNO3 — CID 59478850

IUPACmethyl 3-(aminooxymethyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(CON)c1
InChIInChI=1S/C9H10FNO3/c1-13-9(12)7-2-6(5-14-11)3-8(10)4-7/h2-4H,5,11H2,1H3
InChIKeyAGTHOUNCZSFRMK-UHFFFAOYSA-N
MW199.18 g/mol
LogP1.00
Rot. Bonds3

About methyl 3-(aminooxymethyl)-5-fluorobenzoate

methyl 3-(aminooxymethyl)-5-fluorobenzoate (PubChem CID 59478850) has the molecular formula C9H10FNO3 and a molecular weight of 199.18 g/mol. Its IUPAC name is methyl 3-(aminooxymethyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(aminooxymethyl)-5-fluorobenzoate
PubChem CID59478850
Molecular FormulaC9H10FNO3
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Namemethyl 3-(aminooxymethyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(CON)c1
InChIInChI=1S/C9H10FNO3/c1-13-9(12)7-2-6(5-14-11)3-8(10)4-7/h2-4H,5,11H2,1H3
InChIKeyAGTHOUNCZSFRMK-UHFFFAOYSA-N
XLogP1.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 3,5-difluorobenzoate
CID 2775360
(3-fluoro-5-iodophenyl)methanol;methyl 3-fluoro-5-iodobenzoate
CID 118049798
methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate
CID 160876290
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid
CID 104567444
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
tert-butyl 3-(aminomethyl)-5-fluorobenzoate
CID 90281909
methyl 3-[(1-ethylimidazol-2-yl)methyl]-5-fluorobenzoate
CID 103186484
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide
CID 171374200

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminooxymethyl)-5-fluorobenzoate?
The IUPAC name of methyl 3-(aminooxymethyl)-5-fluorobenzoate (CID 59478850) is methyl 3-(aminooxymethyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(aminooxymethyl)-5-fluorobenzoate?
The canonical SMILES for methyl 3-(aminooxymethyl)-5-fluorobenzoate is COC(=O)c1cc(F)cc(CON)c1.
What is the InChIKey of methyl 3-(aminooxymethyl)-5-fluorobenzoate?
The InChIKey is AGTHOUNCZSFRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO3/c1-13-9(12)7-2-6(5-14-11)3-8(10)4-7/h2-4H,5,11H2,1H3.
What are the key properties of methyl 3-(aminooxymethyl)-5-fluorobenzoate?
methyl 3-(aminooxymethyl)-5-fluorobenzoate has a molecular weight of 199.18 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminooxymethyl)-5-fluorobenzoate is sourced from PubChem (CID 59478850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).