2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile

C14H16N2O2 — CID 90727188

IUPAC2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile
SMILESCOc1cc2c(cc1OC)C(CC#N)=NC(C)C2
InChIInChI=1S/C14H16N2O2/c1-9-6-10-7-13(17-2)14(18-3)8-11(10)12(16-9)4-5-15/h7-9H,4,6H2,1-3H3
InChIKeyTYWWAFYEIIRMPD-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.35
Rot. Bonds3

About 2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile

2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile (PubChem CID 90727188) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile
PubChem CID90727188
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile
SMILESCOc1cc2c(cc1OC)C(CC#N)=NC(C)C2
InChIInChI=1S/C14H16N2O2/c1-9-6-10-7-13(17-2)14(18-3)8-11(10)12(16-9)4-5-15/h7-9H,4,6H2,1-3H3
InChIKeyTYWWAFYEIIRMPD-UHFFFAOYSA-N
XLogP2.35
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile?
The IUPAC name of 2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile (CID 90727188) is 2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile.
What is the SMILES notation for 2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile?
The canonical SMILES for 2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile is COc1cc2c(cc1OC)C(CC#N)=NC(C)C2.
What is the InChIKey of 2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile?
The InChIKey is TYWWAFYEIIRMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-6-10-7-13(17-2)14(18-3)8-11(10)12(16-9)4-5-15/h7-9H,4,6H2,1-3H3.
What are the key properties of 2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile?
2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile has a molecular weight of 244.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile is sourced from PubChem (CID 90727188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).