3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid

C13H13N3O4 — CID 106394631

IUPAC3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid
SMILESCc1ccc(C)c(C(=O)NCc2ncon2)c1C(=O)O
InChIInChI=1S/C13H13N3O4/c1-7-3-4-8(2)11(13(18)19)10(7)12(17)14-5-9-15-6-20-16-9/h3-4,6H,5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyKONXFCISYYZDPE-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.31
Rot. Bonds4

About 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid

3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid (PubChem CID 106394631) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid
PubChem CID106394631
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid
SMILESCc1ccc(C)c(C(=O)NCc2ncon2)c1C(=O)O
InChIInChI=1S/C13H13N3O4/c1-7-3-4-8(2)11(13(18)19)10(7)12(17)14-5-9-15-6-20-16-9/h3-4,6H,5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyKONXFCISYYZDPE-UHFFFAOYSA-N
XLogP1.31
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106399961
2-amino-3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106391343
2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid
CID 106406078
N-(1,2,4-oxadiazol-3-ylmethyl)-2-(propylamino)benzamide
CID 106402474
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
4-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
CID 106394629
N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxobutanamide
CID 106398468
2,3-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183968
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
N-(1,2,4-oxadiazol-3-ylmethyl)-2-sulfanylbenzamide
CID 106410065
3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid
CID 103429066
3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 106395491

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid?
The IUPAC name of 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid (CID 106394631) is 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid is Cc1ccc(C)c(C(=O)NCc2ncon2)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid?
The InChIKey is KONXFCISYYZDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7-3-4-8(2)11(13(18)19)10(7)12(17)14-5-9-15-6-20-16-9/h3-4,6H,5H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid?
3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid is sourced from PubChem (CID 106394631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).