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

C14H18N2O — CID 3773502

IUPAC1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCCCCc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C14H18N2O/c1-2-3-8-13-11-7-5-4-6-10(11)12(9-15)14(17)16-13/h2-8H2,1H3,(H,16,17)
InChIKeyJXWHYNVISYCBCO-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.47
Rot. Bonds3

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

1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 3773502) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID3773502
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCCCCc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C14H18N2O/c1-2-3-8-13-11-7-5-4-6-10(11)12(9-15)14(17)16-13/h2-8H2,1H3,(H,16,17)
InChIKeyJXWHYNVISYCBCO-UHFFFAOYSA-N
XLogP2.47
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.47
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
1-Ethyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
CID 658812
2-Hydroxy-4,5,6-trimethylnicotinonitrile
CID 642508
1-Isobutyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
CID 660169
3-Hydroxy-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 4365944
4-Cyano-2,3,5,6,7,8-hexahydro-1,7-dimethyl-3-oxoisoquinoline
CID 13632727
CID 44345369
CID 44345369
2-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3,4-dicarbonitrile
CID 45286043
2-Hydroxy-5,6,7,8-tetrahydro-3,4-quinolinedicarbonitrile
CID 387811
1,5-dimethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 13632731
1,6-dimethyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 13632732

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 3773502) is 1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is CCCCc1[nH]c(=O)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is JXWHYNVISYCBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-3-8-13-11-7-5-4-6-10(11)12(9-15)14(17)16-13/h2-8H2,1H3,(H,16,17).
What are the key properties of 1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 3773502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).