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

C15H19N3O2 — CID 110448891

IUPAC6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCC(O)CN1C(=O)c2ccc(CN(C)C)cc2C1C#N
InChIInChI=1S/C15H19N3O2/c1-10(19)8-18-14(7-16)13-6-11(9-17(2)3)4-5-12(13)15(18)20/h4-6,10,14,19H,8-9H2,1-3H3
InChIKeyROBFFDXZSHILCN-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.15
Rot. Bonds4

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

6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448891) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448891
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCC(O)CN1C(=O)c2ccc(CN(C)C)cc2C1C#N
InChIInChI=1S/C15H19N3O2/c1-10(19)8-18-14(7-16)13-6-11(9-17(2)3)4-5-12(13)15(18)20/h4-6,10,14,19H,8-9H2,1-3H3
InChIKeyROBFFDXZSHILCN-UHFFFAOYSA-N
XLogP1.15
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448891) is 6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile is CC(O)CN1C(=O)c2ccc(CN(C)C)cc2C1C#N.
What is the InChIKey of 6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is ROBFFDXZSHILCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10(19)8-18-14(7-16)13-6-11(9-17(2)3)4-5-12(13)15(18)20/h4-6,10,14,19H,8-9H2,1-3H3.
What are the key properties of 6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile?
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).