2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C17H14BrNO3 — CID 12881903

IUPAC2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESC#CCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C17H14BrNO3/c1-2-9-22-15-10-11(7-8-14(15)18)19-16(20)12-5-3-4-6-13(12)17(19)21/h1,7-8,10H,3-6,9H2
InChIKeyZQNZSDQJLUPGPE-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.20
Rot. Bonds3

About 2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 12881903) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID12881903
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESC#CCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C17H14BrNO3/c1-2-9-22-15-10-11(7-8-14(15)18)19-16(20)12-5-3-4-6-13(12)17(19)21/h1,7-8,10H,3-6,9H2
InChIKeyZQNZSDQJLUPGPE-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.20
H-Bond Donors ≤ 50
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-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 12881903) is 2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is C#CCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is ZQNZSDQJLUPGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-2-9-22-15-10-11(7-8-14(15)18)19-16(20)12-5-3-4-6-13(12)17(19)21/h1,7-8,10H,3-6,9H2.
What are the key properties of 2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 360.21 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 12881903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).