1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C11H12N2O — CID 1389675

IUPAC1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C11H12N2O/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-5H2,1H3,(H,13,14)
InChIKeyUELWLLSJFNZKKZ-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.43
Rot. Bonds

About 1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 1389675) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID1389675
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C11H12N2O/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-5H2,1H3,(H,13,14)
InChIKeyUELWLLSJFNZKKZ-UHFFFAOYSA-N
XLogP1.43
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 1389675) is 1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is Cc1[nH]c(=O)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is UELWLLSJFNZKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-5H2,1H3,(H,13,14).
What are the key properties of 1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 1389675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).