2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione

C12H10N2O2 — CID 135291642

IUPAC2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione
SMILESC#Cc1ccc2c(c1)C(=O)N(C(C)N)C2=O
InChIInChI=1S/C12H10N2O2/c1-3-8-4-5-9-10(6-8)12(16)14(7(2)13)11(9)15/h1,4-7H,13H2,2H3
InChIKeyPZIOEGIPLUCDFU-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.57
Rot. Bonds1

About 2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione

2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione (PubChem CID 135291642) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione
PubChem CID135291642
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione
SMILESC#Cc1ccc2c(c1)C(=O)N(C(C)N)C2=O
InChIInChI=1S/C12H10N2O2/c1-3-8-4-5-9-10(6-8)12(16)14(7(2)13)11(9)15/h1,4-7H,13H2,2H3
InChIKeyPZIOEGIPLUCDFU-UHFFFAOYSA-N
XLogP0.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione?
The IUPAC name of 2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione (CID 135291642) is 2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione.
What is the SMILES notation for 2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione?
The canonical SMILES for 2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione is C#Cc1ccc2c(c1)C(=O)N(C(C)N)C2=O.
What is the InChIKey of 2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione?
The InChIKey is PZIOEGIPLUCDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-3-8-4-5-9-10(6-8)12(16)14(7(2)13)11(9)15/h1,4-7H,13H2,2H3.
What are the key properties of 2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione?
2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione has a molecular weight of 214.22 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-ethynylisoindole-1,3-dione is sourced from PubChem (CID 135291642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).