4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile

C54H41ClN8 — CID 160765405

IUPAC4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cccc2cnc(Cl)cc12.Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2cnc(Nc3ccc(C#N)cc3)cc12.N#Cc1ccc(N)cc1
InChIInChI=1S/C27H20N4.C20H15ClN2.C7H6N2/c1-18-13-21(5-4-12-28)14-19(2)27(18)24-7-3-6-22-17-30-26(15-25(22)24)31-23-10-8-20(16-29)9-11-23;1-13-9-15(5-4-8-22)10-14(2)20(13)17-7-3-6-16-12-23-19(21)11-18(16)17;8-5-6-1-3-7(9)4-2-6/h3-11,13-15,17H,1-2H3,(H,30,31);3-7,9-12H,1-2H3;1-4H,9H2/b2*5-4+;
InChIKeyRYPUEXFIMKAUHV-WDTNTSJCSA-N
MW837.43 g/mol
LogP13.52
Rot. Bonds6

About 4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile

4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile (PubChem CID 160765405) has the molecular formula C54H41ClN8 and a molecular weight of 837.43 g/mol. Its IUPAC name is 4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile
PubChem CID160765405
Molecular FormulaC54H41ClN8
Molecular Weight837.43 g/mol
Exact Mass836.31
IUPAC Name4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1-c1cccc2cnc(Cl)cc12.Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2cnc(Nc3ccc(C#N)cc3)cc12.N#Cc1ccc(N)cc1
InChIInChI=1S/C27H20N4.C20H15ClN2.C7H6N2/c1-18-13-21(5-4-12-28)14-19(2)27(18)24-7-3-6-22-17-30-26(15-25(22)24)31-23-10-8-20(16-29)9-11-23;1-13-9-15(5-4-8-22)10-14(2)20(13)17-7-3-6-16-12-23-19(21)11-18(16)17;8-5-6-1-3-7(9)4-2-6/h3-11,13-15,17H,1-2H3,(H,30,31);3-7,9-12H,1-2H3;1-4H,9H2/b2*5-4+;
InChIKeyRYPUEXFIMKAUHV-WDTNTSJCSA-N
XLogP13.52
TPSA158.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.43
LogP ≤ 513.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile?
The IUPAC name of 4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile (CID 160765405) is 4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2cnc(Cl)cc12.Cc1cc(/C=C/C#N)cc(C)c1-c1cccc2cnc(Nc3ccc(C#N)cc3)cc12.N#Cc1ccc(N)cc1.
What is the InChIKey of 4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile?
The InChIKey is RYPUEXFIMKAUHV-WDTNTSJCSA-N. The full InChI is InChI=1S/C27H20N4.C20H15ClN2.C7H6N2/c1-18-13-21(5-4-12-28)14-19(2)27(18)24-7-3-6-22-17-30-26(15-25(22)24)31-23-10-8-20(16-29)9-11-23;1-13-9-15(5-4-8-22)10-14(2)20(13)17-7-3-6-16-12-23-19(21)11-18(16)17;8-5-6-1-3-7(9)4-2-6/h3-11,13-15,17H,1-2H3,(H,30,31);3-7,9-12H,1-2H3;1-4H,9H2/b2*5-4+;.
What are the key properties of 4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile?
4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile has a molecular weight of 837.43 g/mol, XLogP of 13.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzonitrile;(E)-3-[4-(3-chloroisoquinolin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile;4-[[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]isoquinolin-3-yl]amino]benzonitrile is sourced from PubChem (CID 160765405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).