3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid

C12H9N3O3 — CID 112577400

IUPAC3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(Cc3ccon3)c12
InChIInChI=1S/C12H9N3O3/c16-12(17)9-2-1-3-10-11(9)15(7-13-10)6-8-4-5-18-14-8/h1-5,7H,6H2,(H,16,17)
InChIKeyVDKXLRINXMBEPS-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.77
Rot. Bonds3

About 3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid

3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid (PubChem CID 112577400) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
PubChem CID112577400
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(Cc3ccon3)c12
InChIInChI=1S/C12H9N3O3/c16-12(17)9-2-1-3-10-11(9)15(7-13-10)6-8-4-5-18-14-8/h1-5,7H,6H2,(H,16,17)
InChIKeyVDKXLRINXMBEPS-UHFFFAOYSA-N
XLogP1.77
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 112577417
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115933018
3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid
CID 106176228
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
3-[(2,5-difluorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115933385
3-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933573
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-(2-pyridin-3-ylethyl)benzimidazole-4-carboxylic acid
CID 115932984

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid (CID 112577400) is 3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid is O=C(O)c1cccc2ncn(Cc3ccon3)c12.
What is the InChIKey of 3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid?
The InChIKey is VDKXLRINXMBEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c16-12(17)9-2-1-3-10-11(9)15(7-13-10)6-8-4-5-18-14-8/h1-5,7H,6H2,(H,16,17).
What are the key properties of 3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid?
3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 112577400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).