ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate

C11H13N2O2+ — CID 141464224

IUPACethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1c[nH]c2ccccc21
InChIInChI=1S/C11H12N2O2/c1-2-15-11(14)7-13-8-12-9-5-3-4-6-10(9)13/h3-6,8H,2,7H2,1H3/p+1
InChIKeyQQNQPNGPSKOQAD-UHFFFAOYSA-O
MW205.24 g/mol
LogP1.02
Rot. Bonds3

About ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate

ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate (PubChem CID 141464224) has the molecular formula C11H13N2O2+ and a molecular weight of 205.24 g/mol. Its IUPAC name is ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate
PubChem CID141464224
Molecular FormulaC11H13N2O2+
Molecular Weight205.24 g/mol
Exact Mass205.10
IUPAC Nameethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1c[nH]c2ccccc21
InChIInChI=1S/C11H12N2O2/c1-2-15-11(14)7-13-8-12-9-5-3-4-6-10(9)13/h3-6,8H,2,7H2,1H3/p+1
InChIKeyQQNQPNGPSKOQAD-UHFFFAOYSA-O
XLogP1.02
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate (CID 141464224) is ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate is CCOC(=O)C[n+]1c[nH]c2ccccc21.
What is the InChIKey of ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate?
The InChIKey is QQNQPNGPSKOQAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2O2/c1-2-15-11(14)7-13-8-12-9-5-3-4-6-10(9)13/h3-6,8H,2,7H2,1H3/p+1.
What are the key properties of ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate?
ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate has a molecular weight of 205.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate is sourced from PubChem (CID 141464224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).