2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid

C10H9N3O3 — CID 115141264

IUPAC2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C10H9N3O3/c1-13(9(14)10(15)16)6-2-3-7-8(4-6)12-5-11-7/h2-5H,1H3,(H,11,12)(H,15,16)
InChIKeyUTBJQIKAOLRVLV-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.61
Rot. Bonds1

About 2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid

2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid (PubChem CID 115141264) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid
PubChem CID115141264
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C10H9N3O3/c1-13(9(14)10(15)16)6-2-3-7-8(4-6)12-5-11-7/h2-5H,1H3,(H,11,12)(H,15,16)
InChIKeyUTBJQIKAOLRVLV-UHFFFAOYSA-N
XLogP0.61
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3H-benzimidazol-5-yl)-N-methylacetamide
CID 110869162
N-(3H-benzimidazol-5-yl)-N,3,3-trimethylbutanamide
CID 110869221
N-(3H-benzimidazol-5-yl)-N-methylazetidine-3-carboxamide
CID 115158786
N-(3H-benzimidazol-5-yl)-N-methylcyclobutanecarboxamide
CID 110869220
3-amino-N-(3H-benzimidazol-5-yl)-N-methylbenzamide
CID 115160757
N-(3H-benzimidazol-5-yl)-N-methylpyrrolidine-3-carboxamide
CID 115159458
N-(3H-benzimidazol-5-yl)-N-methyl-2-(4-methylphenoxy)acetamide
CID 110866861
2-[3H-benzimidazol-5-yl(methyl)amino]ethanol
CID 115216158
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
3-(3H-benzimidazol-5-yl)-N,N-dimethylbenzamide
CID 175533007
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303

Frequently Asked Questions

What is the IUPAC name of 2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid (CID 115141264) is 2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid is CN(C(=O)C(=O)O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid?
The InChIKey is UTBJQIKAOLRVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-13(9(14)10(15)16)6-2-3-7-8(4-6)12-5-11-7/h2-5H,1H3,(H,11,12)(H,15,16).
What are the key properties of 2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid?
2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid has a molecular weight of 219.20 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 115141264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).