1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid

C11H11N3O3 — CID 28524828

IUPAC1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
SMILESCNC(=O)Cn1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H11N3O3/c1-12-10(15)5-14-6-13-8-4-7(11(16)17)2-3-9(8)14/h2-4,6H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyXFNAQSGIDNYVJI-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.48
Rot. Bonds3

About 1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid

1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid (PubChem CID 28524828) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
PubChem CID28524828
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
SMILESCNC(=O)Cn1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H11N3O3/c1-12-10(15)5-14-6-13-8-4-7(11(16)17)2-3-9(8)14/h2-4,6H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyXFNAQSGIDNYVJI-UHFFFAOYSA-N
XLogP0.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(methylsulfamoyl)ethyl]benzimidazole-5-carboxylic acid
CID 106339626
1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
CID 103463486
1-(3-aminopropyl)benzimidazole-5-carboxylic acid
CID 83413091
1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid
CID 106339604
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 62057395
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid
CID 155710935
1-butan-2-ylbenzimidazole-5-carboxylic acid
CID 43566656
1-(3-cyclopentylpropyl)benzimidazole-5-carboxylic acid
CID 106003508
1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid
CID 61472679
1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid
CID 63749471

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid (CID 28524828) is 1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid is CNC(=O)Cn1cnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?
The InChIKey is XFNAQSGIDNYVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-12-10(15)5-14-6-13-8-4-7(11(16)17)2-3-9(8)14/h2-4,6H,5H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid?
1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid has a molecular weight of 233.23 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 28524828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).