2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione

C13H11NO3 — CID 67477607

IUPAC2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione
SMILESCC#Cc1ccc2c(c1)C(=O)N(CCO)C2=O
InChIInChI=1S/C13H11NO3/c1-2-3-9-4-5-10-11(8-9)13(17)14(6-7-15)12(10)16/h4-5,8,15H,6-7H2,1H3
InChIKeyCOAWAVXMOVCXEY-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.65
Rot. Bonds2

About 2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione

2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione (PubChem CID 67477607) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione
PubChem CID67477607
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione
SMILESCC#Cc1ccc2c(c1)C(=O)N(CCO)C2=O
InChIInChI=1S/C13H11NO3/c1-2-3-9-4-5-10-11(8-9)13(17)14(6-7-15)12(10)16/h4-5,8,15H,6-7H2,1H3
InChIKeyCOAWAVXMOVCXEY-UHFFFAOYSA-N
XLogP0.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.65
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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Related Compounds

4-(1,3-dioxo-5-prop-1-ynylisoindol-2-yl)butanoic acid
CID 67477596
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 159596878
benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione
CID 139145891
2-ethyl-5-ethynylisoindole-1,3-dione
CID 58482881
2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione
CID 71141187
5-amino-2-(2-aminoethyl)isoindole-1,3-dione
CID 82506823
5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
CID 160590417
2-(2-hydroxyethyl)-5-[(Z)-4-[1-(2-hydroxyethyl)-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylidenebut-3-enoyl]isoindole-1,3-dione
CID 130374706
18-(2-hydroxyethyl)-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 13107305
7-(2-hydroxyethyl)-12-methoxy-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene-6,8-dione
CID 132534945
2-(2-chloroethyl)-5-fluoroisoindole-1,3-dione
CID 25417104

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione (CID 67477607) is 2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione is CC#Cc1ccc2c(c1)C(=O)N(CCO)C2=O.
What is the InChIKey of 2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione?
The InChIKey is COAWAVXMOVCXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-2-3-9-4-5-10-11(8-9)13(17)14(6-7-15)12(10)16/h4-5,8,15H,6-7H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione?
2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione has a molecular weight of 229.23 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-prop-1-ynylisoindole-1,3-dione is sourced from PubChem (CID 67477607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).