2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione

C17H10BrNO2 — CID 135008617

IUPAC2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC#Cc1cccc(Br)c1
InChIInChI=1S/C17H10BrNO2/c18-13-7-3-5-12(11-13)6-4-10-19-16(20)14-8-1-2-9-15(14)17(19)21/h1-3,5,7-9,11H,10H2
InChIKeyQJACADQAOQYRGH-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.10
Rot. Bonds1

About 2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione

2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione (PubChem CID 135008617) has the molecular formula C17H10BrNO2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione
PubChem CID135008617
Molecular FormulaC17H10BrNO2
Molecular Weight340.18 g/mol
Exact Mass338.99
IUPAC Name2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC#Cc1cccc(Br)c1
InChIInChI=1S/C17H10BrNO2/c18-13-7-3-5-12(11-13)6-4-10-19-16(20)14-8-1-2-9-15(14)17(19)21/h1-3,5,7-9,11H,10H2
InChIKeyQJACADQAOQYRGH-UHFFFAOYSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Cyclohexylphthalimide
CID 225739
2-Benzylisoindolin-1-one
CID 1485883
N-(3-Phenylallyl)phthalimide
CID 5389074
N-(3-Butynyl)phthalimide
CID 11171619
N-prop-2-ynylphthalimide
CID 81644
N-(4-Bromobutyl)phthalimide
CID 93575
1H-Isoindole-1,3(2H)-dione, 2-(2-bromoethyl)-
CID 11325
2-(4-Diethylamino-but-2-ynyl)-isoindole-1,3-dione
CID 44385509
2-(2-oxo-2-phenylethyl)-1H-isoindole-1,3(2H)-dione
CID 243038
2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 572777
N-phenethyl phthalimide
CID 348641
2-(1-phenylpropan-2-yl)-1H-isoindole-1,3(2H)-dione
CID 2912769

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione (CID 135008617) is 2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC#Cc1cccc(Br)c1.
What is the InChIKey of 2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione?
The InChIKey is QJACADQAOQYRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO2/c18-13-7-3-5-12(11-13)6-4-10-19-16(20)14-8-1-2-9-15(14)17(19)21/h1-3,5,7-9,11H,10H2.
What are the key properties of 2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione?
2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione has a molecular weight of 340.18 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)prop-2-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 135008617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).