4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile

C15H19N3O — CID 65253226

IUPAC4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CCc2ccc(N)cc2C1=O
InChIInChI=1S/C15H19N3O/c1-15(2,10-16)6-8-18-7-5-11-3-4-12(17)9-13(11)14(18)19/h3-4,9H,5-8,17H2,1-2H3
InChIKeyHOONVDIRRJZIKI-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.21
Rot. Bonds3

About 4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile

4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile (PubChem CID 65253226) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile
PubChem CID65253226
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CCc2ccc(N)cc2C1=O
InChIInChI=1S/C15H19N3O/c1-15(2,10-16)6-8-18-7-5-11-3-4-12(17)9-13(11)14(18)19/h3-4,9H,5-8,17H2,1-2H3
InChIKeyHOONVDIRRJZIKI-UHFFFAOYSA-N
XLogP2.21
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile (CID 65253226) is 4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCN1CCc2ccc(N)cc2C1=O.
What is the InChIKey of 4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile?
The InChIKey is HOONVDIRRJZIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-15(2,10-16)6-8-18-7-5-11-3-4-12(17)9-13(11)14(18)19/h3-4,9H,5-8,17H2,1-2H3.
What are the key properties of 4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile?
4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile has a molecular weight of 257.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).