2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione

C16H12BrNO2 — CID 15036634

IUPAC2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO2/c17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10H2
InChIKeyBHAQWVPXYIADCG-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.29
Rot. Bonds3

About 2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione

2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione (PubChem CID 15036634) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione
PubChem CID15036634
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO2/c17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10H2
InChIKeyBHAQWVPXYIADCG-UHFFFAOYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isopropylphthalimide
CID 67535
N-Butylphthalimide
CID 73812
N-Ethylphthalimide
CID 21120
N-(2-Methylallyl)-phthalimide
CID 231838
N,N'-Trimethylenediphthalimide
CID 248109
alpha-Phthalimidopropiophenone
CID 519663
N-Cyclohexylphthalimide
CID 225739
2-Benzylisoindolin-1-one
CID 1485883
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
N-Propylphthalimide
CID 79215
Phthalimide, N-(3-methyl-2-butenyl)-
CID 96648
1H-Isoindole-1,3(2H)-dione, 2-(1-methylpropyl)-
CID 95380

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione (CID 15036634) is 2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione?
The InChIKey is BHAQWVPXYIADCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10H2.
What are the key properties of 2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione?
2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione has a molecular weight of 330.18 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 15036634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).