4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione

C14H13N3O3 — CID 116675265

IUPAC4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione
SMILESCC(C(=O)N1C(=O)c2cccc(N)c2C1=O)=C1CNC1
InChIInChI=1S/C14H13N3O3/c1-7(8-5-16-6-8)12(18)17-13(19)9-3-2-4-10(15)11(9)14(17)20/h2-4,16H,5-6,15H2,1H3
InChIKeyFPPGCAMXVPVEEA-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.31
Rot. Bonds1

About 4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione

4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione (PubChem CID 116675265) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione
PubChem CID116675265
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione
SMILESCC(C(=O)N1C(=O)c2cccc(N)c2C1=O)=C1CNC1
InChIInChI=1S/C14H13N3O3/c1-7(8-5-16-6-8)12(18)17-13(19)9-3-2-4-10(15)11(9)14(17)20/h2-4,16H,5-6,15H2,1H3
InChIKeyFPPGCAMXVPVEEA-UHFFFAOYSA-N
XLogP0.31
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione (CID 116675265) is 4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione is CC(C(=O)N1C(=O)c2cccc(N)c2C1=O)=C1CNC1.
What is the InChIKey of 4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione?
The InChIKey is FPPGCAMXVPVEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-7(8-5-16-6-8)12(18)17-13(19)9-3-2-4-10(15)11(9)14(17)20/h2-4,16H,5-6,15H2,1H3.
What are the key properties of 4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione?
4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione has a molecular weight of 271.28 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione is sourced from PubChem (CID 116675265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).