2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione

C19H16BrNO3 — CID 88955130

IUPAC2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione
SMILESO=C(CBr)c1ccc(CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16BrNO3/c20-12-17(22)14-9-7-13(8-10-14)4-3-11-21-18(23)15-5-1-2-6-16(15)19(21)24/h1-2,5-10H,3-4,11-12H2
InChIKeyAVGPMMHUBCUUGN-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.49
Rot. Bonds6

About 2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione

2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione (PubChem CID 88955130) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione
PubChem CID88955130
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione
SMILESO=C(CBr)c1ccc(CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16BrNO3/c20-12-17(22)14-9-7-13(8-10-14)4-3-11-21-18(23)15-5-1-2-6-16(15)19(21)24/h1-2,5-10H,3-4,11-12H2
InChIKeyAVGPMMHUBCUUGN-UHFFFAOYSA-N
XLogP3.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.49
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-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
CID 171374663
CID 171374663
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione
CID 100984995
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione
CID 67624782

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione (CID 88955130) is 2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione is O=C(CBr)c1ccc(CCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione?
The InChIKey is AVGPMMHUBCUUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c20-12-17(22)14-9-7-13(8-10-14)4-3-11-21-18(23)15-5-1-2-6-16(15)19(21)24/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione?
2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione has a molecular weight of 386.25 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 88955130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).