3-(7-methoxyisoquinolin-1-yl)propanenitrile

C13H12N2O — CID 116995323

IUPAC3-(7-methoxyisoquinolin-1-yl)propanenitrile
SMILESCOc1ccc2ccnc(CCC#N)c2c1
InChIInChI=1S/C13H12N2O/c1-16-11-5-4-10-6-8-15-13(3-2-7-14)12(10)9-11/h4-6,8-9H,2-3H2,1H3
InChIKeyJDBCJBWXWLBHJB-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.70
Rot. Bonds3

About 3-(7-methoxyisoquinolin-1-yl)propanenitrile

3-(7-methoxyisoquinolin-1-yl)propanenitrile (PubChem CID 116995323) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(7-methoxyisoquinolin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-methoxyisoquinolin-1-yl)propanenitrile
PubChem CID116995323
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-(7-methoxyisoquinolin-1-yl)propanenitrile
SMILESCOc1ccc2ccnc(CCC#N)c2c1
InChIInChI=1S/C13H12N2O/c1-16-11-5-4-10-6-8-15-13(3-2-7-14)12(10)9-11/h4-6,8-9H,2-3H2,1H3
InChIKeyJDBCJBWXWLBHJB-UHFFFAOYSA-N
XLogP2.70
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-7-methoxyisoquinoline
CID 119092688
3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
CID 116901089
7-methoxy-1-(pyrrolidin-2-ylmethyl)isoquinoline
CID 116995296
7-methoxyisoquinoline-1-sulfonamide
CID 106541871
7-methoxy-1-phenylisoquinoline
CID 86087026
3-(2-cyanoethyl)-6-methoxy-4-pyridin-3-ylisoquinoline-1-carboxamide
CID 91276860
3-(2-hydroxy-5-methoxyphenyl)propanenitrile
CID 130773609
3-(6-methoxy-2H-indazol-3-yl)propanenitrile
CID 84721358
3-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]propanenitrile
CID 84640649
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442
N'-(2-aminoethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106542337
3-(6-methoxy-1H-indol-3-yl)propanenitrile
CID 82491461

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxyisoquinolin-1-yl)propanenitrile?
The IUPAC name of 3-(7-methoxyisoquinolin-1-yl)propanenitrile (CID 116995323) is 3-(7-methoxyisoquinolin-1-yl)propanenitrile.
What is the SMILES notation for 3-(7-methoxyisoquinolin-1-yl)propanenitrile?
The canonical SMILES for 3-(7-methoxyisoquinolin-1-yl)propanenitrile is COc1ccc2ccnc(CCC#N)c2c1.
What is the InChIKey of 3-(7-methoxyisoquinolin-1-yl)propanenitrile?
The InChIKey is JDBCJBWXWLBHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-16-11-5-4-10-6-8-15-13(3-2-7-14)12(10)9-11/h4-6,8-9H,2-3H2,1H3.
What are the key properties of 3-(7-methoxyisoquinolin-1-yl)propanenitrile?
3-(7-methoxyisoquinolin-1-yl)propanenitrile has a molecular weight of 212.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxyisoquinolin-1-yl)propanenitrile is sourced from PubChem (CID 116995323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).