4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile

C17H15N3O2 — CID 110448506

IUPAC4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1cccc2c1C(=O)N(c1cccc(O)c1)C2C#N
InChIInChI=1S/C17H15N3O2/c1-19(2)14-8-4-7-13-15(10-18)20(17(22)16(13)14)11-5-3-6-12(21)9-11/h3-9,15,21H,1-2H3
InChIKeyGCEUKUNIWVUBJX-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.68
Rot. Bonds2

About 4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile

4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448506) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448506
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1cccc2c1C(=O)N(c1cccc(O)c1)C2C#N
InChIInChI=1S/C17H15N3O2/c1-19(2)14-8-4-7-13-15(10-18)20(17(22)16(13)14)11-5-3-6-12(21)9-11/h3-9,15,21H,1-2H3
InChIKeyGCEUKUNIWVUBJX-UHFFFAOYSA-N
XLogP2.68
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448484
4,7-dichloro-2-[3-(dimethylamino)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110449210
4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448520
3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid
CID 110448747
4,5,6-trifluoro-2-(3-methoxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448810
5-chloro-2-[4-(dimethylamino)phenyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448676
2-[3-(dimethylamino)phenyl]-3-hydroxy-3H-isoindol-1-one
CID 141211031
(3R,4R)-4-[4-(dimethylamino)phenyl]-1-(3-hydroxyphenyl)-3-phenylazetidin-2-one
CID 56595119
4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448305
2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448057
3-oxo-2-(3,4,5-trichlorophenyl)-1H-isoindole-1-carbonitrile
CID 14435236
4-methoxy-2-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448244

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448506) is 4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile is CN(C)c1cccc2c1C(=O)N(c1cccc(O)c1)C2C#N.
What is the InChIKey of 4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is GCEUKUNIWVUBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-19(2)14-8-4-7-13-15(10-18)20(17(22)16(13)14)11-5-3-6-12(21)9-11/h3-9,15,21H,1-2H3.
What are the key properties of 4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile?
4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 293.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).