N'-(1,3-dioxoisoindol-5-yl)butanimidamide

C12H13N3O2 — CID 55160728

IUPACN'-(1,3-dioxoisoindol-5-yl)butanimidamide
SMILESCCC/C(N)=N\c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C12H13N3O2/c1-2-3-10(13)14-7-4-5-8-9(6-7)12(17)15-11(8)16/h4-6H,2-3H2,1H3,(H2,13,14)(H,15,16,17)
InChIKeyUYMMLSYPINIYPE-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.36
Rot. Bonds3

About N'-(1,3-dioxoisoindol-5-yl)butanimidamide

N'-(1,3-dioxoisoindol-5-yl)butanimidamide (PubChem CID 55160728) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is N'-(1,3-dioxoisoindol-5-yl)butanimidamide.

Molecular Properties

Compound NameN'-(1,3-dioxoisoindol-5-yl)butanimidamide
PubChem CID55160728
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC NameN'-(1,3-dioxoisoindol-5-yl)butanimidamide
SMILESCCC/C(N)=N\c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C12H13N3O2/c1-2-3-10(13)14-7-4-5-8-9(6-7)12(17)15-11(8)16/h4-6H,2-3H2,1H3,(H2,13,14)(H,15,16,17)
InChIKeyUYMMLSYPINIYPE-UHFFFAOYSA-N
XLogP1.36
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N'-(1,3-dioxoisoindol-5-yl)butanimidamide 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 N'-(1,3-dioxoisoindol-5-yl)butanimidamide?
The IUPAC name of N'-(1,3-dioxoisoindol-5-yl)butanimidamide (CID 55160728) is N'-(1,3-dioxoisoindol-5-yl)butanimidamide.
What is the SMILES notation for N'-(1,3-dioxoisoindol-5-yl)butanimidamide?
The canonical SMILES for N'-(1,3-dioxoisoindol-5-yl)butanimidamide is CCC/C(N)=N\c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of N'-(1,3-dioxoisoindol-5-yl)butanimidamide?
The InChIKey is UYMMLSYPINIYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-3-10(13)14-7-4-5-8-9(6-7)12(17)15-11(8)16/h4-6H,2-3H2,1H3,(H2,13,14)(H,15,16,17).
What are the key properties of N'-(1,3-dioxoisoindol-5-yl)butanimidamide?
N'-(1,3-dioxoisoindol-5-yl)butanimidamide has a molecular weight of 231.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-dioxoisoindol-5-yl)butanimidamide is sourced from PubChem (CID 55160728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).