4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione

C11H13N3O2 — CID 175954269

IUPAC4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione
SMILES[2H]N(CCNC)c1cccc2c1C(=O)NC2=O
InChIInChI=1S/C11H13N3O2/c1-12-5-6-13-8-4-2-3-7-9(8)11(16)14-10(7)15/h2-4,12-13H,5-6H2,1H3,(H,14,15,16)/i/hD
InChIKeyPXYVKYWKXGLQPA-DYCDLGHISA-N
MW220.25 g/mol
LogP0.20
Rot. Bonds4

About 4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione

4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione (PubChem CID 175954269) has the molecular formula C11H13N3O2 and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione
PubChem CID175954269
Molecular FormulaC11H13N3O2
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC Name4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione
SMILES[2H]N(CCNC)c1cccc2c1C(=O)NC2=O
InChIInChI=1S/C11H13N3O2/c1-12-5-6-13-8-4-2-3-7-9(8)11(16)14-10(7)15/h2-4,12-13H,5-6H2,1H3,(H,14,15,16)/i/hD
InChIKeyPXYVKYWKXGLQPA-DYCDLGHISA-N
XLogP0.20
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione?
The IUPAC name of 4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione (CID 175954269) is 4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione?
The canonical SMILES for 4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione is [2H]N(CCNC)c1cccc2c1C(=O)NC2=O.
What is the InChIKey of 4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione?
The InChIKey is PXYVKYWKXGLQPA-DYCDLGHISA-N. The full InChI is InChI=1S/C11H13N3O2/c1-12-5-6-13-8-4-2-3-7-9(8)11(16)14-10(7)15/h2-4,12-13H,5-6H2,1H3,(H,14,15,16)/i/hD.
What are the key properties of 4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione?
4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione has a molecular weight of 220.25 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 175954269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).