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

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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).