2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile

C13H14F2N2O2 — CID 142397846

IUPAC2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2C(=O)N(CC(F)F)CCC12
InChIInChI=1S/C13H14F2N2O2/c1-7-9-2-3-17(6-11(14)15)13(19)10(9)4-8(5-16)12(7)18/h4,7,9-11H,2-3,6H2,1H3
InChIKeyIOMUNQBAYHFBHK-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.38
Rot. Bonds2

About 2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile

2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile (PubChem CID 142397846) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile
PubChem CID142397846
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2C(=O)N(CC(F)F)CCC12
InChIInChI=1S/C13H14F2N2O2/c1-7-9-2-3-17(6-11(14)15)13(19)10(9)4-8(5-16)12(7)18/h4,7,9-11H,2-3,6H2,1H3
InChIKeyIOMUNQBAYHFBHK-UHFFFAOYSA-N
XLogP1.38
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile?
The IUPAC name of 2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile (CID 142397846) is 2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile is CC1C(=O)C(C#N)=CC2C(=O)N(CC(F)F)CCC12.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile?
The InChIKey is IOMUNQBAYHFBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-7-9-2-3-17(6-11(14)15)13(19)10(9)4-8(5-16)12(7)18/h4,7,9-11H,2-3,6H2,1H3.
What are the key properties of 2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile?
2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile has a molecular weight of 268.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 142397846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).