3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

C12H10N4O4 — CID 82784604

IUPAC3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCc1noc(Cn2c(=O)[nH]c3ccc(C(=O)O)cc32)n1
InChIInChI=1S/C12H10N4O4/c1-6-13-10(20-15-6)5-16-9-4-7(11(17)18)2-3-8(9)14-12(16)19/h2-4H,5H2,1H3,(H,14,19)(H,17,18)
InChIKeyQWCJDTKSDVLTSU-UHFFFAOYSA-N
MW274.24 g/mol
LogP0.77
Rot. Bonds3

About 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82784604) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82784604
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCc1noc(Cn2c(=O)[nH]c3ccc(C(=O)O)cc32)n1
InChIInChI=1S/C12H10N4O4/c1-6-13-10(20-15-6)5-16-9-4-7(11(17)18)2-3-8(9)14-12(16)19/h2-4H,5H2,1H3,(H,14,19)(H,17,18)
InChIKeyQWCJDTKSDVLTSU-UHFFFAOYSA-N
XLogP0.77
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82784604) is 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is Cc1noc(Cn2c(=O)[nH]c3ccc(C(=O)O)cc32)n1.
What is the InChIKey of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is QWCJDTKSDVLTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c1-6-13-10(20-15-6)5-16-9-4-7(11(17)18)2-3-8(9)14-12(16)19/h2-4H,5H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82784604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).