ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate

C12H14N2O4 — CID 117378559

IUPACethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate
SMILESCCOC(=O)C(O)c1ccc2c(c1)[nH]c(=O)n2C
InChIInChI=1S/C12H14N2O4/c1-3-18-11(16)10(15)7-4-5-9-8(6-7)13-12(17)14(9)2/h4-6,10,15H,3H2,1-2H3,(H,13,17)
InChIKeyCWKNRBPUIBSQBZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.46
Rot. Bonds3

About ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate

ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate (PubChem CID 117378559) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate
PubChem CID117378559
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate
SMILESCCOC(=O)C(O)c1ccc2c(c1)[nH]c(=O)n2C
InChIInChI=1S/C12H14N2O4/c1-3-18-11(16)10(15)7-4-5-9-8(6-7)13-12(17)14(9)2/h4-6,10,15H,3H2,1-2H3,(H,13,17)
InChIKeyCWKNRBPUIBSQBZ-UHFFFAOYSA-N
XLogP0.46
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate (CID 117378559) is ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate is CCOC(=O)C(O)c1ccc2c(c1)[nH]c(=O)n2C.
What is the InChIKey of ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate?
The InChIKey is CWKNRBPUIBSQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-18-11(16)10(15)7-4-5-9-8(6-7)13-12(17)14(9)2/h4-6,10,15H,3H2,1-2H3,(H,13,17).
What are the key properties of ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate?
ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate has a molecular weight of 250.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetate is sourced from PubChem (CID 117378559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).