2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile

C20H18N2O — CID 91607505

IUPAC2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccccc2C#N)=N1
InChIInChI=1S/C20H18N2O/c1-20(2)12-14-7-3-5-9-16(14)18(22-20)11-19(23)17-10-6-4-8-15(17)13-21/h3-10H,11-12H2,1-2H3
InChIKeyIJOKJHBPKMPJAE-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.96
Rot. Bonds3

About 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile

2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile (PubChem CID 91607505) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
PubChem CID91607505
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccccc2C#N)=N1
InChIInChI=1S/C20H18N2O/c1-20(2)12-14-7-3-5-9-16(14)18(22-20)11-19(23)17-10-6-4-8-15(17)13-21/h3-10H,11-12H2,1-2H3
InChIKeyIJOKJHBPKMPJAE-UHFFFAOYSA-N
XLogP3.96
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
The IUPAC name of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile (CID 91607505) is 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
The canonical SMILES for 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile is CC1(C)Cc2ccccc2C(CC(=O)c2ccccc2C#N)=N1.
What is the InChIKey of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
The InChIKey is IJOKJHBPKMPJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-20(2)12-14-7-3-5-9-16(14)18(22-20)11-19(23)17-10-6-4-8-15(17)13-21/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 91607505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).