3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid

C13H11N3O5 — CID 115931712

IUPAC3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCN1C(=O)CC(n2c(=O)[nH]c3cccc(C(=O)O)c32)C1=O
InChIInChI=1S/C13H11N3O5/c1-15-9(17)5-8(11(15)18)16-10-6(12(19)20)3-2-4-7(10)14-13(16)21/h2-4,8H,5H2,1H3,(H,14,21)(H,19,20)
InChIKeyQBMYCJYHRXYNOR-UHFFFAOYSA-N
MW289.25 g/mol
LogP-0.04
Rot. Bonds2

About 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid

3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115931712) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115931712
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCN1C(=O)CC(n2c(=O)[nH]c3cccc(C(=O)O)c32)C1=O
InChIInChI=1S/C13H11N3O5/c1-15-9(17)5-8(11(15)18)16-10-6(12(19)20)3-2-4-7(10)14-13(16)21/h2-4,8H,5H2,1H3,(H,14,21)(H,19,20)
InChIKeyQBMYCJYHRXYNOR-UHFFFAOYSA-N
XLogP-0.04
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylcyclobutyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 113467250
3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931541
3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931525
3-(2-bicyclo[2.2.1]heptanyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931688
1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60839789
3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 112576480
3-(1-methyl-2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxylic acid
CID 115933547
3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106329261
3-(3-methylphenyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931444
3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115990309
3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 113466586
2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 693728

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115931712) is 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid is CN1C(=O)CC(n2c(=O)[nH]c3cccc(C(=O)O)c32)C1=O.
What is the InChIKey of 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is QBMYCJYHRXYNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-15-9(17)5-8(11(15)18)16-10-6(12(19)20)3-2-4-7(10)14-13(16)21/h2-4,8H,5H2,1H3,(H,14,21)(H,19,20).
What are the key properties of 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115931712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).