6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile

C11H10N2O2 — CID 66490007

IUPAC6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile
SMILESCC1CC(=O)c2c[nH]c(=O)c(C#N)c2C1
InChIInChI=1S/C11H10N2O2/c1-6-2-7-8(4-12)11(15)13-5-9(7)10(14)3-6/h5-6H,2-3H2,1H3,(H,13,15)
InChIKeySZKFDSPORGTVRC-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.01
Rot. Bonds

About 6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile

6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 66490007) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile
PubChem CID66490007
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile
SMILESCC1CC(=O)c2c[nH]c(=O)c(C#N)c2C1
InChIInChI=1S/C11H10N2O2/c1-6-2-7-8(4-12)11(15)13-5-9(7)10(14)3-6/h5-6H,2-3H2,1H3,(H,13,15)
InChIKeySZKFDSPORGTVRC-UHFFFAOYSA-N
XLogP1.01
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile
CID 51802119
3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile
CID 119054196
6-oxo-1,3,4,7-tetrahydrothiopyrano[3,4-c]pyridine-5-carbonitrile
CID 82375955
(7R)-7-methyl-3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 99804668
4-(4-fluorophenyl)-6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 118589308
6-methyl-1,5,6,7-tetrahydroindazol-4-one
CID 17027693
7-methyl-5-oxo-2-piperidin-1-yl-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 143095873
(7S)-N-butyl-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95397499
3-(7-methyl-5-oxo-7,8-dihydro-6H-cinnolin-3-yl)benzonitrile
CID 23086708
3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile
CID 19042303
ethane;7-methyl-5-oxo-2-piperidin-1-yl-7,8-dihydro-6H-quinoline-3-carbonitrile
CID 143095872
3-(4-ethylpiperazine-1-carbonyl)-7-methyl-1,6,7,8-tetrahydroquinoline-2,5-dione
CID 66495512

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile (CID 66490007) is 6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile is CC1CC(=O)c2c[nH]c(=O)c(C#N)c2C1.
What is the InChIKey of 6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is SZKFDSPORGTVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-6-2-7-8(4-12)11(15)13-5-9(7)10(14)3-6/h5-6H,2-3H2,1H3,(H,13,15).
What are the key properties of 6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile?
6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 202.21 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 66490007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).