ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate

C11H12N2O4 — CID 121354507

IUPACethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)n(O)c2ccccc21
InChIInChI=1S/C11H12N2O4/c1-2-17-10(14)7-12-8-5-3-4-6-9(8)13(16)11(12)15/h3-6,16H,2,7H2,1H3
InChIKeyJAJGHDUNTDEKDR-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.60
Rot. Bonds3

About ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate

ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate (PubChem CID 121354507) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate
PubChem CID121354507
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Nameethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)n(O)c2ccccc21
InChIInChI=1S/C11H12N2O4/c1-2-17-10(14)7-12-8-5-3-4-6-9(8)13(16)11(12)15/h3-6,16H,2,7H2,1H3
InChIKeyJAJGHDUNTDEKDR-UHFFFAOYSA-N
XLogP0.60
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 47149271
ethyl 2-[3-(2-aminoethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 139690708
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 2-(2,4-dioxo-3-prop-2-enylquinazolin-1-yl)acetate
CID 97035556
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
ethyl 2-[3-(naphthalen-1-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 14423769
ethyl 3-hydroxy-4-(3-methyl-2-oxobenzimidazol-1-yl)butanoate
CID 82776970
ethyl 2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetate
CID 749138
ethyl 4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazine-1-carboxylate
CID 16574565
ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate
CID 14458954
ethyl 2-[2-(methylamino)benzimidazol-1-yl]acetate
CID 10376688
ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate
CID 56633212

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate (CID 121354507) is ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate is CCOC(=O)Cn1c(=O)n(O)c2ccccc21.
What is the InChIKey of ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate?
The InChIKey is JAJGHDUNTDEKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-17-10(14)7-12-8-5-3-4-6-9(8)13(16)11(12)15/h3-6,16H,2,7H2,1H3.
What are the key properties of ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate?
ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate has a molecular weight of 236.23 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate is sourced from PubChem (CID 121354507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).