3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide

C11H11N3O3 — CID 87289772

IUPAC3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide
SMILESCC(=O)CC(=O)Nn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C11H11N3O3/c1-7(15)6-10(16)13-14-9-5-3-2-4-8(9)12-11(14)17/h2-5H,6H2,1H3,(H,12,17)(H,13,16)
InChIKeyPTBMMQSIIBQQOI-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.38
Rot. Bonds3

About 3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide

3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide (PubChem CID 87289772) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide
PubChem CID87289772
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide
SMILESCC(=O)CC(=O)Nn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C11H11N3O3/c1-7(15)6-10(16)13-14-9-5-3-2-4-8(9)12-11(14)17/h2-5H,6H2,1H3,(H,12,17)(H,13,16)
InChIKeyPTBMMQSIIBQQOI-UHFFFAOYSA-N
XLogP0.38
TPSA83.96 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 ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide?
The IUPAC name of 3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide (CID 87289772) is 3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide.
What is the SMILES notation for 3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide?
The canonical SMILES for 3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide is CC(=O)CC(=O)Nn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide?
The InChIKey is PTBMMQSIIBQQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7(15)6-10(16)13-14-9-5-3-2-4-8(9)12-11(14)17/h2-5H,6H2,1H3,(H,12,17)(H,13,16).
What are the key properties of 3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide?
3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide has a molecular weight of 233.23 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2-oxo-3H-benzimidazol-1-yl)butanamide is sourced from PubChem (CID 87289772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).