4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile

C22H20ClIN2O — CID 89343960

IUPAC4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2[C@@H]3CNC(=O)[C@@H]3CC[C@H]2c2ccc(Cl)cc2CI)cc1
InChIInChI=1S/C22H20ClIN2O/c23-16-5-6-17(15(9-16)10-24)18-7-8-19-20(12-26-22(19)27)21(18)14-3-1-13(11-25)2-4-14/h1-6,9,18-21H,7-8,10,12H2,(H,26,27)/t18-,19+,20+,21-/m0/s1
InChIKeyMBCHTPHFJVEVOE-BQJUDKOJSA-N
MW490.77 g/mol
LogP5.17
Rot. Bonds3

About 4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile

4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile (PubChem CID 89343960) has the molecular formula C22H20ClIN2O and a molecular weight of 490.77 g/mol. Its IUPAC name is 4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile
PubChem CID89343960
Molecular FormulaC22H20ClIN2O
Molecular Weight490.77 g/mol
Exact Mass490.03
IUPAC Name4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2[C@@H]3CNC(=O)[C@@H]3CC[C@H]2c2ccc(Cl)cc2CI)cc1
InChIInChI=1S/C22H20ClIN2O/c23-16-5-6-17(15(9-16)10-24)18-7-8-19-20(12-26-22(19)27)21(18)14-3-1-13(11-25)2-4-14/h1-6,9,18-21H,7-8,10,12H2,(H,26,27)/t18-,19+,20+,21-/m0/s1
InChIKeyMBCHTPHFJVEVOE-BQJUDKOJSA-N
XLogP5.17
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile?
The IUPAC name of 4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile (CID 89343960) is 4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile?
The canonical SMILES for 4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile is N#Cc1ccc([C@@H]2[C@@H]3CNC(=O)[C@@H]3CC[C@H]2c2ccc(Cl)cc2CI)cc1.
What is the InChIKey of 4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile?
The InChIKey is MBCHTPHFJVEVOE-BQJUDKOJSA-N. The full InChI is InChI=1S/C22H20ClIN2O/c23-16-5-6-17(15(9-16)10-24)18-7-8-19-20(12-26-22(19)27)21(18)14-3-1-13(11-25)2-4-14/h1-6,9,18-21H,7-8,10,12H2,(H,26,27)/t18-,19+,20+,21-/m0/s1.
What are the key properties of 4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile?
4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile has a molecular weight of 490.77 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile is sourced from PubChem (CID 89343960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).