5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid

C9H10FNO4 — CID 117306196

IUPAC5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid
SMILESNOCCc1cc(F)c(O)c(C(=O)O)c1
InChIInChI=1S/C9H10FNO4/c10-7-4-5(1-2-15-11)3-6(8(7)12)9(13)14/h3-4,12H,1-2,11H2,(H,13,14)
InChIKeyLSGTWWJEMNYWOU-UHFFFAOYSA-N
MW215.18 g/mol
LogP0.66
Rot. Bonds4

About 5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid

5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid (PubChem CID 117306196) has the molecular formula C9H10FNO4 and a molecular weight of 215.18 g/mol. Its IUPAC name is 5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid
PubChem CID117306196
Molecular FormulaC9H10FNO4
Molecular Weight215.18 g/mol
Exact Mass215.06
IUPAC Name5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid
SMILESNOCCc1cc(F)c(O)c(C(=O)O)c1
InChIInChI=1S/C9H10FNO4/c10-7-4-5(1-2-15-11)3-6(8(7)12)9(13)14/h3-4,12H,1-2,11H2,(H,13,14)
InChIKeyLSGTWWJEMNYWOU-UHFFFAOYSA-N
XLogP0.66
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminooxyethyl)-3-fluorobenzene-1,2-diol
CID 117280609
3-fluoro-2-hydroxy-5-(3-hydroxypropyl)benzoic acid
CID 117304986
methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate
CID 117333559
4-(aminooxymethyl)-2-fluorobenzoic acid
CID 106698513
O-[2-(3,5-difluoro-4-methoxyphenyl)ethyl]hydroxylamine
CID 117291293
5-(2-aminopropan-2-yl)-3-fluoro-2-hydroxybenzoic acid
CID 117303699
2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101321980
3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
CID 117350354
1,5-bis(3,5-difluoro-4-hydroxyphenyl)pentan-3-one
CID 141151688
3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CID 117289030
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate
CID 117111440

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid (CID 117306196) is 5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid is NOCCc1cc(F)c(O)c(C(=O)O)c1.
What is the InChIKey of 5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid?
The InChIKey is LSGTWWJEMNYWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4/c10-7-4-5(1-2-15-11)3-6(8(7)12)9(13)14/h3-4,12H,1-2,11H2,(H,13,14).
What are the key properties of 5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid?
5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid has a molecular weight of 215.18 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminooxyethyl)-3-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 117306196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).