4-(1,3-dioxoisoindol-2-yl)butanamide

C12H12N2O3 — CID 18958

IUPAC4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12N2O3/c13-10(15)6-3-7-14-11(16)8-4-1-2-5-9(8)12(14)17/h1-2,4-5H,3,6-7H2,(H2,13,15)
InChIKeyDEHGEJYFWZKPKM-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.55
Rot. Bonds4

About 4-(1,3-dioxoisoindol-2-yl)butanamide

4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 18958) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID18958
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12N2O3/c13-10(15)6-3-7-14-11(16)8-4-1-2-5-9(8)12(14)17/h1-2,4-5H,3,6-7H2,(H2,13,15)
InChIKeyDEHGEJYFWZKPKM-UHFFFAOYSA-N
XLogP0.55
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butanamide (CID 18958) is 4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butanamide is NC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is DEHGEJYFWZKPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-10(15)6-3-7-14-11(16)8-4-1-2-5-9(8)12(14)17/h1-2,4-5H,3,6-7H2,(H2,13,15).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butanamide?
4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 232.24 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 18958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).