1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid

C12H14N2O4 — CID 43591138

IUPAC1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N2O4/c1-2-18-6-5-14-10-4-3-8(11(15)16)7-9(10)13-12(14)17/h3-4,7H,2,5-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyZDSLQFFISAFEME-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.06
Rot. Bonds5

About 1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid

1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid (PubChem CID 43591138) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
PubChem CID43591138
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N2O4/c1-2-18-6-5-14-10-4-3-8(11(15)16)7-9(10)13-12(14)17/h3-4,7H,2,5-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyZDSLQFFISAFEME-UHFFFAOYSA-N
XLogP1.06
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethyl)-N,N-dimethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70707341
1-(2-ethoxyethyl)-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70775195
1-(2-ethoxyethyl)-N,N-diethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70752092
3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one
CID 70729310
N-benzyl-1-(2-ethoxyethyl)-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70726920
3-(2-ethoxyethyl)-6-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
CID 70718822
1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile
CID 70725902
1-(2-ethoxyethyl)-N-[(2-methylphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 70764381
1-(2-methylsulfonylethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 54934884
1-(2-ethoxyethyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 70782291
3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one
CID 70758317
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide
CID 70726471

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid (CID 43591138) is 1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid is CCOCCn1c(=O)[nH]c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The InChIKey is ZDSLQFFISAFEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-18-6-5-14-10-4-3-8(11(15)16)7-9(10)13-12(14)17/h3-4,7H,2,5-6H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 43591138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).