2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione

C17H12BrNO4 — CID 168517947

IUPAC2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(Br)cc(C2OCCO2)c1
InChIInChI=1S/C17H12BrNO4/c18-11-7-10(17-22-5-6-23-17)8-12(9-11)19-15(20)13-3-1-2-4-14(13)16(19)21/h1-4,7-9,17H,5-6H2
InChIKeyCKMVQYMOKVBJIV-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.30
Rot. Bonds2

About 2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione

2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 168517947) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is 2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione
PubChem CID168517947
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(Br)cc(C2OCCO2)c1
InChIInChI=1S/C17H12BrNO4/c18-11-7-10(17-22-5-6-23-17)8-12(9-11)19-15(20)13-3-1-2-4-14(13)16(19)21/h1-4,7-9,17H,5-6H2
InChIKeyCKMVQYMOKVBJIV-UHFFFAOYSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-5-(1,3-dioxan-2-yl)phenyl]-1,3-dioxane
CID 86166640
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione
CID 168516264
2-(3-bromo-5-nitrophenyl)-1,3-dioxolane
CID 121228647
2-[4-(2-oxooxolan-3-yl)phenyl]isoindole-1,3-dione
CID 102495133
2-(3-bromo-5-methoxyphenyl)-1,3-dioxolane
CID 138376231
2-(3-bromo-5-chloro-4-hydroxyphenyl)isoindole-1,3-dione
CID 168517011
4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59551643
2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
CID 130395529
2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione
CID 99693408
2-[2-[3,5-bis(2-bromophenyl)phenyl]phenyl]-1,3-dioxolane
CID 177395730
2-(3-amino-4-ethylphenyl)isoindole-1,3-dione
CID 60921292

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione (CID 168517947) is 2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc(Br)cc(C2OCCO2)c1.
What is the InChIKey of 2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is CKMVQYMOKVBJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c18-11-7-10(17-22-5-6-23-17)8-12(9-11)19-15(20)13-3-1-2-4-14(13)16(19)21/h1-4,7-9,17H,5-6H2.
What are the key properties of 2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione?
2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 374.19 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).