6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile

C19H19N3O2 — CID 110448925

IUPAC6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccccc1N1C(=O)c2ccc(CN(C)C)cc2C1C#N
InChIInChI=1S/C19H19N3O2/c1-21(2)12-13-8-9-14-15(10-13)17(11-20)22(19(14)23)16-6-4-5-7-18(16)24-3/h4-10,17H,12H2,1-3H3
InChIKeyJIRLVBZUXORYRJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.98
Rot. Bonds4

About 6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile

6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448925) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448925
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccccc1N1C(=O)c2ccc(CN(C)C)cc2C1C#N
InChIInChI=1S/C19H19N3O2/c1-21(2)12-13-8-9-14-15(10-13)17(11-20)22(19(14)23)16-6-4-5-7-18(16)24-3/h4-10,17H,12H2,1-3H3
InChIKeyJIRLVBZUXORYRJ-UHFFFAOYSA-N
XLogP2.98
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448925) is 6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile is COc1ccccc1N1C(=O)c2ccc(CN(C)C)cc2C1C#N.
What is the InChIKey of 6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is JIRLVBZUXORYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-21(2)12-13-8-9-14-15(10-13)17(11-20)22(19(14)23)16-6-4-5-7-18(16)24-3/h4-10,17H,12H2,1-3H3.
What are the key properties of 6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-2-(2-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).