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

C14H17N3O2 — CID 110448885

IUPAC6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)Cc1ccc2c(c1)C(C#N)N(CCO)C2=O
InChIInChI=1S/C14H17N3O2/c1-16(2)9-10-3-4-11-12(7-10)13(8-15)17(5-6-18)14(11)19/h3-4,7,13,18H,5-6,9H2,1-2H3
InChIKeyMZGCDWNDCCCHDR-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.76
Rot. Bonds4

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

6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448885) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448885
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)Cc1ccc2c(c1)C(C#N)N(CCO)C2=O
InChIInChI=1S/C14H17N3O2/c1-16(2)9-10-3-4-11-12(7-10)13(8-15)17(5-6-18)14(11)19/h3-4,7,13,18H,5-6,9H2,1-2H3
InChIKeyMZGCDWNDCCCHDR-UHFFFAOYSA-N
XLogP0.76
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Methoxypropyl)-3-Oxo-2,3-Dihydro-1h-Isoindole-4-Carboxamide
CID 20854918
N-(2-Hydroxyethyl)phthalimide
CID 77499
4-Phthalimidobutyronitrile
CID 260950
2-(2-Hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 1076643
2-(2-Methoxyethyl)-3-oxoisoindoline-4-carboxamide
CID 50943017
5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanenitrile
CID 227606
(5-Methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid
CID 703431
2-[2-(Cyclohex-1-EN-1-YL)ethyl]-N-cyclohexyl-N-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 3589268
2-[(2R)-1-hydroxybutan-2-yl]-3H-isoindol-1-one
CID 57328040
(2S)-1-(2-benzyl-3-oxo-1H-isoindole-4-carbonyl)pyrrolidine-2-carbonitrile
CID 60195087
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3H-isoindol-4-yl]benzonitrile
CID 70681643
2-(2-hydroxyethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 122186784

Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448885) is 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile is CN(C)Cc1ccc2c(c1)C(C#N)N(CCO)C2=O.
What is the InChIKey of 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is MZGCDWNDCCCHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16(2)9-10-3-4-11-12(7-10)13(8-15)17(5-6-18)14(11)19/h3-4,7,13,18H,5-6,9H2,1-2H3.
What are the key properties of 6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile?
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 0.76, 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-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).