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

C12H14N2O — CID 658812

IUPAC1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCCc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C12H14N2O/c1-2-11-9-6-4-3-5-8(9)10(7-13)12(15)14-11/h2-6H2,1H3,(H,14,15)
InChIKeyASHPLLYTBYJWQS-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.69
Rot. Bonds1

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

1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 658812) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID658812
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCCc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C12H14N2O/c1-2-11-9-6-4-3-5-8(9)10(7-13)12(15)14-11/h2-6H2,1H3,(H,14,15)
InChIKeyASHPLLYTBYJWQS-UHFFFAOYSA-N
XLogP1.69
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 2768260
3-Hydroxy-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 1389675
2-Hydroxy-4,5,6-trimethylnicotinonitrile
CID 642508
1-Isobutyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
CID 660169
1-Butyl-3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3773502
3-Hydroxy-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 4365944
4-Cyano-2,3,5,6,7,8-hexahydro-7-methoxy-1-methyl-3-oxoisoquinoline
CID 13632726
4-Cyano-2,3,5,6,7,8-hexahydro-1,7-dimethyl-3-oxoisoquinoline
CID 13632727
CID 44345369
CID 44345369
6-Methyl-2-oxo-4-cyano-5-ethyl-1,2-dihydropyridine-3-carboxamide
CID 142768975
2-Hydroxy-5,6,7,8-tetrahydro-3,4-quinolinedicarbonitrile
CID 387811
4,6-dimethyl-2-oxo-5-prop-2-enyl-1H-pyridine-3-carbonitrile
CID 2728467

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 658812) is 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is CCc1[nH]c(=O)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is ASHPLLYTBYJWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-11-9-6-4-3-5-8(9)10(7-13)12(15)14-11/h2-6H2,1H3,(H,14,15).
What are the key properties of 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 658812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).