2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile

C19H18N2 — CID 7322704

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
SMILESCC1(C)Cc2ccccc2C(C(C#N)c2ccccc2)=N1
InChIInChI=1S/C19H18N2/c1-19(2)12-15-10-6-7-11-16(15)18(21-19)17(13-20)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3
InChIKeyCIHOROOXIAYHTG-UHFFFAOYSA-N
MW274.37 g/mol
LogP4.12
Rot. Bonds2

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile (PubChem CID 7322704) has the molecular formula C19H18N2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
PubChem CID7322704
Molecular FormulaC19H18N2
Molecular Weight274.37 g/mol
Exact Mass274.15
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
SMILESCC1(C)Cc2ccccc2C(C(C#N)c2ccccc2)=N1
InChIInChI=1S/C19H18N2/c1-19(2)12-15-10-6-7-11-16(15)18(21-19)17(13-20)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3
InChIKeyCIHOROOXIAYHTG-UHFFFAOYSA-N
XLogP4.12
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile (CID 7322704) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile is CC1(C)Cc2ccccc2C(C(C#N)c2ccccc2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile?
The InChIKey is CIHOROOXIAYHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2/c1-19(2)12-15-10-6-7-11-16(15)18(21-19)17(13-20)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile has a molecular weight of 274.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile is sourced from PubChem (CID 7322704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).