3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid

C13H13N3O4 — CID 103429396

IUPAC3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid
SMILESCc1noc(NC(=O)c2c(C)ccc(C)c2C(=O)O)n1
InChIInChI=1S/C13H13N3O4/c1-6-4-5-7(2)10(12(18)19)9(6)11(17)15-13-14-8(3)16-20-13/h4-5H,1-3H3,(H,18,19)(H,14,15,16,17)
InChIKeyNRGVSWIONHDVPE-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.95
Rot. Bonds3

About 3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid

3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid (PubChem CID 103429396) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid
PubChem CID103429396
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid
SMILESCc1noc(NC(=O)c2c(C)ccc(C)c2C(=O)O)n1
InChIInChI=1S/C13H13N3O4/c1-6-4-5-7(2)10(12(18)19)9(6)11(17)15-13-14-8(3)16-20-13/h4-5H,1-3H3,(H,18,19)(H,14,15,16,17)
InChIKeyNRGVSWIONHDVPE-UHFFFAOYSA-N
XLogP1.95
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-3-methyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 115696967
2-bromo-6-fluoro-N-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 114559758
N-(3-methyl-1,2,4-oxadiazol-5-yl)furan-2-carboxamide
CID 103618054
3,5-dihydroxy-N-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 104938878
4-bromo-3-hydroxy-N-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 103872563
2-hydroxy-5-iodo-N-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 103520316
1,1-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)urea
CID 116658012
N-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethylsulfanyl)benzamide
CID 47045444
N-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indole-2-carboxamide
CID 115587298
N-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 47045451
3-hydroxy-4-methoxy-N-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 115674958
2-hydroxy-4-methoxy-N-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 113346342

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid (CID 103429396) is 3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid is Cc1noc(NC(=O)c2c(C)ccc(C)c2C(=O)O)n1.
What is the InChIKey of 3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid?
The InChIKey is NRGVSWIONHDVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-6-4-5-7(2)10(12(18)19)9(6)11(17)15-13-14-8(3)16-20-13/h4-5H,1-3H3,(H,18,19)(H,14,15,16,17).
What are the key properties of 3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid?
3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 103429396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).