2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione

C16H10BrNO3 — CID 20552173

IUPAC2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
SMILESO=C(CBr)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H10BrNO3/c17-9-14(19)10-4-3-5-11(8-10)18-15(20)12-6-1-2-7-13(12)16(18)21/h1-8H,9H2
InChIKeyISYVEBDEEGUQLV-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.06
Rot. Bonds3

About 2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione

2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione (PubChem CID 20552173) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
PubChem CID20552173
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Name2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
SMILESO=C(CBr)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H10BrNO3/c17-9-14(19)10-4-3-5-11(8-10)18-15(20)12-6-1-2-7-13(12)16(18)21/h1-8H,9H2
InChIKeyISYVEBDEEGUQLV-UHFFFAOYSA-N
XLogP3.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599848
3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enylbenzamide
CID 19177512
3-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)benzamide
CID 4168644
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
CID 5337768
6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 3095737
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
CID 690729
(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126224259
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione
CID 161175486
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 46814187

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione (CID 20552173) is 2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione is O=C(CBr)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione?
The InChIKey is ISYVEBDEEGUQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3/c17-9-14(19)10-4-3-5-11(8-10)18-15(20)12-6-1-2-7-13(12)16(18)21/h1-8H,9H2.
What are the key properties of 2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione?
2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione has a molecular weight of 344.16 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 20552173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).