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

C13H14N2 — CID 2863242

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile
SMILESCC1(C)Cc2ccccc2C(CC#N)=N1
InChIInChI=1S/C13H14N2/c1-13(2)9-10-5-3-4-6-11(10)12(15-13)7-8-14/h3-6H,7,9H2,1-2H3
InChIKeyNTBNALGWUNJADN-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.72
Rot. Bonds1

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

2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile (PubChem CID 2863242) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile
PubChem CID2863242
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile
SMILESCC1(C)Cc2ccccc2C(CC#N)=N1
InChIInChI=1S/C13H14N2/c1-13(2)9-10-5-3-4-6-11(10)12(15-13)7-8-14/h3-6H,7,9H2,1-2H3
InChIKeyNTBNALGWUNJADN-UHFFFAOYSA-N
XLogP2.72
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.72
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)acetonitrile?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile (CID 2863242) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile is CC1(C)Cc2ccccc2C(CC#N)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile?
The InChIKey is NTBNALGWUNJADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-13(2)9-10-5-3-4-6-11(10)12(15-13)7-8-14/h3-6H,7,9H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetonitrile has a molecular weight of 198.27 g/mol, XLogP of 2.72, 1 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)acetonitrile is sourced from PubChem (CID 2863242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).