1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid

C13H14N2O5 — CID 61498727

IUPAC1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)C(C)n1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H14N2O5/c1-3-20-12(18)7(2)15-10-5-4-8(11(16)17)6-9(10)14-13(15)19/h4-7H,3H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyQPULMAWHABWNEX-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.15
Rot. Bonds4

About 1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid

1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid (PubChem CID 61498727) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
PubChem CID61498727
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCCOC(=O)C(C)n1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H14N2O5/c1-3-20-12(18)7(2)15-10-5-4-8(11(16)17)6-9(10)14-13(15)19/h4-7H,3H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyQPULMAWHABWNEX-UHFFFAOYSA-N
XLogP1.15
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid (CID 61498727) is 1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid is CCOC(=O)C(C)n1c(=O)[nH]c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The InChIKey is QPULMAWHABWNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-20-12(18)7(2)15-10-5-4-8(11(16)17)6-9(10)14-13(15)19/h4-7H,3H2,1-2H3,(H,14,19)(H,16,17).
What are the key properties of 1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 61498727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).