2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate

C13H15NO4 — CID 90975687

IUPAC2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C13H15NO4/c1-2-11(15)18-8-7-14-12(16)9-5-3-4-6-10(9)13(14)17/h2-4,16-17H,1,5-8H2
InChIKeyBWYJRZVGVPHDPJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.28
Rot. Bonds4

About 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate

2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate (PubChem CID 90975687) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate
PubChem CID90975687
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C13H15NO4/c1-2-11(15)18-8-7-14-12(16)9-5-3-4-6-10(9)13(14)17/h2-4,16-17H,1,5-8H2
InChIKeyBWYJRZVGVPHDPJ-UHFFFAOYSA-N
XLogP1.28
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
2-(Oxiran-2-ylmethyl)-4,5-dihydroisoindole-1,3-diol
CID 53713007
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
2-(2-Hydroxyethyl)-4,5-dihydroisoindole-1,3-diol
CID 53818602
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
[3-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 53939977
2-(Hydroxymethyl)-4,7-dihydroisoindole-1,3-diol
CID 53999655
2-(Oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol
CID 54007112
[1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 54033337
4,7-Dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol
CID 54053900
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
CID 54060804
2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)acetic acid
CID 54102226

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate?
The IUPAC name of 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate (CID 90975687) is 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate?
The canonical SMILES for 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate is C=CC(=O)OCCn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate?
The InChIKey is BWYJRZVGVPHDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-11(15)18-8-7-14-12(16)9-5-3-4-6-10(9)13(14)17/h2-4,16-17H,1,5-8H2.
What are the key properties of 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate?
2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl prop-2-enoate is sourced from PubChem (CID 90975687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).