2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

C21H20N4O — CID 161028556

IUPAC2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
SMILESCN1CCc2ccc(C#N)cc2C1=O.N#Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C11H10N2O.C10H10N2/c1-13-5-4-9-3-2-8(7-12)6-10(9)11(13)14;11-6-8-1-2-9-3-4-12-7-10(9)5-8/h2-3,6H,4-5H2,1H3;1-2,5,12H,3-4,7H2
InChIKeyTZHSAOOAORXGLL-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.39
Rot. Bonds

About 2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 161028556) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
PubChem CID161028556
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
SMILESCN1CCc2ccc(C#N)cc2C1=O.N#Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C11H10N2O.C10H10N2/c1-13-5-4-9-3-2-8(7-12)6-10(9)11(13)14;11-6-8-1-2-9-3-4-12-7-10(9)5-8/h2-3,6H,4-5H2,1H3;1-2,5,12H,3-4,7H2
InChIKeyTZHSAOOAORXGLL-UHFFFAOYSA-N
XLogP2.39
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of 2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile (CID 161028556) is 2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for 2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for 2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile is CN1CCc2ccc(C#N)cc2C1=O.N#Cc1ccc2c(c1)CNCC2.
What is the InChIKey of 2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is TZHSAOOAORXGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O.C10H10N2/c1-13-5-4-9-3-2-8(7-12)6-10(9)11(13)14;11-6-8-1-2-9-3-4-12-7-10(9)5-8/h2-3,6H,4-5H2,1H3;1-2,5,12H,3-4,7H2.
What are the key properties of 2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile?
2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 344.42 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-3,4-dihydroisoquinoline-7-carbonitrile;1,2,3,4-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 161028556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).