2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione

C19H14BrNO2 — CID 67203127

IUPAC2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC#Cc1cccc(Br)c1
InChIInChI=1S/C19H14BrNO2/c20-15-9-6-8-14(13-15)7-2-1-5-12-21-18(22)16-10-3-4-11-17(16)19(21)23/h3-4,6,8-11,13H,1,5,12H2
InChIKeyNLVOGNMPUWQDKT-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.88
Rot. Bonds3

About 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione

2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione (PubChem CID 67203127) has the molecular formula C19H14BrNO2 and a molecular weight of 368.23 g/mol. Its IUPAC name is 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione
PubChem CID67203127
Molecular FormulaC19H14BrNO2
Molecular Weight368.23 g/mol
Exact Mass367.02
IUPAC Name2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC#Cc1cccc(Br)c1
InChIInChI=1S/C19H14BrNO2/c20-15-9-6-8-14(13-15)7-2-1-5-12-21-18(22)16-10-3-4-11-17(16)19(21)23/h3-4,6,8-11,13H,1,5,12H2
InChIKeyNLVOGNMPUWQDKT-UHFFFAOYSA-N
XLogP3.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione with MolForge

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Related Compounds

1-bromo-3-hex-1-ynylbenzene
CID 101374896
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
5-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]-2-methoxybenzaldehyde
CID 53397867
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
1-bromo-3-(4-fluorobut-1-ynyl)benzene
CID 57435876
2-[4-(4-iodophenyl)but-3-ynyl]isoindole-1,3-dione
CID 58100104
2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione
CID 43028357
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131128322
[4-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]boronic acid
CID 162705716
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione (CID 67203127) is 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCC#Cc1cccc(Br)c1.
What is the InChIKey of 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione?
The InChIKey is NLVOGNMPUWQDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO2/c20-15-9-6-8-14(13-15)7-2-1-5-12-21-18(22)16-10-3-4-11-17(16)19(21)23/h3-4,6,8-11,13H,1,5,12H2.
What are the key properties of 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione?
2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione has a molecular weight of 368.23 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromophenyl)pent-4-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 67203127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).