2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid

C10H9N3O3 — CID 106400670

IUPAC2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccccc1NCc1ncon1
InChIInChI=1S/C10H9N3O3/c14-10(15)7-3-1-2-4-8(7)11-5-9-12-6-16-13-9/h1-4,6,11H,5H2,(H,14,15)
InChIKeyLMSSYKSMFPLHLJ-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.38
Rot. Bonds4

About 2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid

2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid (PubChem CID 106400670) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid
PubChem CID106400670
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccccc1NCc1ncon1
InChIInChI=1S/C10H9N3O3/c14-10(15)7-3-1-2-4-8(7)11-5-9-12-6-16-13-9/h1-4,6,11H,5H2,(H,14,15)
InChIKeyLMSSYKSMFPLHLJ-UHFFFAOYSA-N
XLogP1.38
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzamide
CID 106407353
N-(1,2,4-oxadiazol-3-ylmethyl)-2-(propylamino)benzamide
CID 106402474
2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid
CID 106402027
5-amino-2-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-4-carboxylic acid
CID 106407329
N-(1,2,4-oxadiazol-3-ylmethyl)-2-sulfanylbenzamide
CID 106410065
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
2-(pyrimidin-5-ylmethylamino)benzoic acid
CID 62758765
3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-2-phenyl-3-sulfanylidenepropanamide
CID 106399276
2,3-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183968
2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
phenyl-[2-(pyrimidin-2-ylmethylamino)phenyl]methanone
CID 119051507
2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide
CID 106399671

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid?
The IUPAC name of 2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid (CID 106400670) is 2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid?
The canonical SMILES for 2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid is O=C(O)c1ccccc1NCc1ncon1.
What is the InChIKey of 2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid?
The InChIKey is LMSSYKSMFPLHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c14-10(15)7-3-1-2-4-8(7)11-5-9-12-6-16-13-9/h1-4,6,11H,5H2,(H,14,15).
What are the key properties of 2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid?
2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 106400670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).