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

C13H11N3O4 — CID 82784393

IUPAC3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCc1cc(Cn2c(=O)[nH]c3ccc(C(=O)O)cc32)no1
InChIInChI=1S/C13H11N3O4/c1-7-4-9(15-20-7)6-16-11-5-8(12(17)18)2-3-10(11)14-13(16)19/h2-5H,6H2,1H3,(H,14,19)(H,17,18)
InChIKeySDJXRNYFLJVBNY-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.37
Rot. Bonds3

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

3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82784393) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82784393
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCc1cc(Cn2c(=O)[nH]c3ccc(C(=O)O)cc32)no1
InChIInChI=1S/C13H11N3O4/c1-7-4-9(15-20-7)6-16-11-5-8(12(17)18)2-3-10(11)14-13(16)19/h2-5H,6H2,1H3,(H,14,19)(H,17,18)
InChIKeySDJXRNYFLJVBNY-UHFFFAOYSA-N
XLogP1.37
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82784393) is 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is Cc1cc(Cn2c(=O)[nH]c3ccc(C(=O)O)cc32)no1.
What is the InChIKey of 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is SDJXRNYFLJVBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-7-4-9(15-20-7)6-16-11-5-8(12(17)18)2-3-10(11)14-13(16)19/h2-5H,6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82784393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).