1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C17H16N2O — CID 15026822

IUPAC1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc(-c2[nH]c(=O)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C17H16N2O/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(10-18)17(20)19-16/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyATCVKCMINQLHNG-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.10
Rot. Bonds1

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

1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 15026822) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID15026822
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc(-c2[nH]c(=O)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C17H16N2O/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(10-18)17(20)19-16/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyATCVKCMINQLHNG-UHFFFAOYSA-N
XLogP3.10
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 71501817
methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate
CID 71499554
4-(4-methylphenyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 82087393
2-(4-methylphenyl)-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 12550717
(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 99804668
1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 74223442
1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
CID 661524
1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 90137675
6-(4-methylphenyl)-2-oxo-4-propan-2-yl-1H-pyridine-3-carbonitrile
CID 134296937
6-(4-methoxyphenyl)-4,5-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82120081
2-[4-(aminomethyl)phenyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136901658
ethane;6-(4-methylphenyl)-2-oxo-5-phenyl-1H-pyridine-3-carbonitrile
CID 142818982

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 15026822) is 1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is Cc1ccc(-c2[nH]c(=O)c(C#N)c3c2CCCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is ATCVKCMINQLHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(10-18)17(20)19-16/h6-9H,2-5H2,1H3,(H,19,20).
What are the key properties of 1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 15026822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).