2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid

C12H13N3O3 — CID 114184042

IUPAC2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
SMILESCc1cc(NCCc2ncon2)ccc1C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8-6-9(2-3-10(8)12(16)17)13-5-4-11-14-7-18-15-11/h2-3,6-7,13H,4-5H2,1H3,(H,16,17)
InChIKeyJGHSSHVVYSGLNF-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.73
Rot. Bonds5

About 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid

2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid (PubChem CID 114184042) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
PubChem CID114184042
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
SMILESCc1cc(NCCc2ncon2)ccc1C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8-6-9(2-3-10(8)12(16)17)13-5-4-11-14-7-18-15-11/h2-3,6-7,13H,4-5H2,1H3,(H,16,17)
InChIKeyJGHSSHVVYSGLNF-UHFFFAOYSA-N
XLogP1.73
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
CID 106394127
2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-4-amine
CID 106404416
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 81282456
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
2-tert-butyl-6-[2-(1,2,4-oxadiazol-3-yl)ethylamino]pyridine-4-carboxylic acid
CID 106401037
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
2-methyl-4-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106339855
2-methyl-4-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419253
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]quinazoline-7-carboxylic acid
CID 106400993
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 81282265
4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid
CID 113400031

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid (CID 114184042) is 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid is Cc1cc(NCCc2ncon2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The InChIKey is JGHSSHVVYSGLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-6-9(2-3-10(8)12(16)17)13-5-4-11-14-7-18-15-11/h2-3,6-7,13H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114184042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).