3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile

C12H12N2O2S — CID 134986906

IUPAC3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile
SMILESCC1=Cc2ccccc2C(C#N)N1S(C)(=O)=O
InChIInChI=1S/C12H12N2O2S/c1-9-7-10-5-3-4-6-11(10)12(8-13)14(9)17(2,15)16/h3-7,12H,1-2H3
InChIKeyWUSYOHVWQUEVJQ-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.89
Rot. Bonds1

About 3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile

3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile (PubChem CID 134986906) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile
PubChem CID134986906
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile
SMILESCC1=Cc2ccccc2C(C#N)N1S(C)(=O)=O
InChIInChI=1S/C12H12N2O2S/c1-9-7-10-5-3-4-6-11(10)12(8-13)14(9)17(2,15)16/h3-7,12H,1-2H3
InChIKeyWUSYOHVWQUEVJQ-UHFFFAOYSA-N
XLogP1.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile (CID 134986906) is 3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile is CC1=Cc2ccccc2C(C#N)N1S(C)(=O)=O.
What is the InChIKey of 3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile?
The InChIKey is WUSYOHVWQUEVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-9-7-10-5-3-4-6-11(10)12(8-13)14(9)17(2,15)16/h3-7,12H,1-2H3.
What are the key properties of 3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile?
3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile has a molecular weight of 248.31 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylsulfonyl-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 134986906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).