3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile

C19H14ClN3O2 — CID 59025906

IUPAC3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN3O2/c20-14-7-5-13(6-8-14)19-16-4-2-1-3-15(16)18(25)23(19)12-11-22(19)17(24)9-10-21/h1-8H,9,11-12H2
InChIKeyQMGBMADCAWFFMP-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.75
Rot. Bonds2

About 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile

3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile (PubChem CID 59025906) has the molecular formula C19H14ClN3O2 and a molecular weight of 351.79 g/mol. Its IUPAC name is 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile
PubChem CID59025906
Molecular FormulaC19H14ClN3O2
Molecular Weight351.79 g/mol
Exact Mass351.08
IUPAC Name3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN3O2/c20-14-7-5-13(6-8-14)19-16-4-2-1-3-15(16)18(25)23(19)12-11-22(19)17(24)9-10-21/h1-8H,9,11-12H2
InChIKeyQMGBMADCAWFFMP-UHFFFAOYSA-N
XLogP2.75
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile with MolForge

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Related Compounds

ML375
CID 71598521
9b-phenyl-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one
CID 455107
(R)-5-((6-chloro-1-oxoisoindolin-2-yl)methyl)-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 46844314
1-benzoyl-9b-(4-chlorophenyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one
CID 3490267
1-(2-chloroacetyl)-9b-(4-chlorophenyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one
CID 3611672
9b-(4-chlorophenyl)-1-(4-methylbenzoyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one
CID 3724239
9b-(4-chlorophenyl)-1-(4-fluorobenzoyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one
CID 3724240
1-(4-fluorobenzoyl)-9b-phenyl-1H,2H,3H,5H,9bH-imidazo[2,1-a]isoindol-5-one
CID 5189681
9b-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydroimidazo[2,1-a]isoindole-1-carboxamide
CID 11270509
9b-(3-Chlorophenyl)-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 11304327
9b-(4-Chlorophenyl)-1-propanoyl-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 11416547
5-[(5-chloro-3-oxo-1H-isoindol-2-yl)methyl]-5-(2,4-difluorophenyl)imidazolidine-2,4-dione
CID 11668295

Frequently Asked Questions

What is the IUPAC name of 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile (CID 59025906) is 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1.
What is the InChIKey of 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile?
The InChIKey is QMGBMADCAWFFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2/c20-14-7-5-13(6-8-14)19-16-4-2-1-3-15(16)18(25)23(19)12-11-22(19)17(24)9-10-21/h1-8H,9,11-12H2.
What are the key properties of 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile?
3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile has a molecular weight of 351.79 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 59025906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).