4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide

C12H13N3O3 — CID 175715142

IUPAC4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide
SMILESNC(=O)CCCn1c(=O)[nH]c2cc(C=O)ccc21
InChIInChI=1S/C12H13N3O3/c13-11(17)2-1-5-15-10-4-3-8(7-16)6-9(10)14-12(15)18/h3-4,6-7H,1-2,5H2,(H2,13,17)(H,14,18)
InChIKeyVJYDKFTYXSASNX-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.41
Rot. Bonds5

About 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide

4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide (PubChem CID 175715142) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide.

Molecular Properties

Compound Name4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide
PubChem CID175715142
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide
SMILESNC(=O)CCCn1c(=O)[nH]c2cc(C=O)ccc21
InChIInChI=1S/C12H13N3O3/c13-11(17)2-1-5-15-10-4-3-8(7-16)6-9(10)14-12(15)18/h3-4,6-7H,1-2,5H2,(H2,13,17)(H,14,18)
InChIKeyVJYDKFTYXSASNX-UHFFFAOYSA-N
XLogP0.41
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide?
The IUPAC name of 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide (CID 175715142) is 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide.
What is the SMILES notation for 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide?
The canonical SMILES for 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide is NC(=O)CCCn1c(=O)[nH]c2cc(C=O)ccc21.
What is the InChIKey of 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide?
The InChIKey is VJYDKFTYXSASNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-11(17)2-1-5-15-10-4-3-8(7-16)6-9(10)14-12(15)18/h3-4,6-7H,1-2,5H2,(H2,13,17)(H,14,18).
What are the key properties of 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide?
4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide has a molecular weight of 247.25 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formyl-2-oxo-3H-benzimidazol-1-yl)butanamide is sourced from PubChem (CID 175715142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).