2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile

C20H10ClN5O3 — CID 168607724

IUPAC2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O
InChIInChI=1S/C20H10ClN5O3/c21-15-5-11(6-16(18(15)27)25-17(9-24)12(7-22)8-23)10-26-19(28)13-3-1-2-4-14(13)20(26)29/h1-6,25,27H,10H2
InChIKeyWWKKKJJWVGAWRK-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.08
Rot. Bonds4

About 2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile

2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607724) has the molecular formula C20H10ClN5O3 and a molecular weight of 403.79 g/mol. Its IUPAC name is 2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607724
Molecular FormulaC20H10ClN5O3
Molecular Weight403.79 g/mol
Exact Mass403.05
IUPAC Name2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O
InChIInChI=1S/C20H10ClN5O3/c21-15-5-11(6-16(18(15)27)25-17(9-24)12(7-22)8-23)10-26-19(28)13-3-1-2-4-14(13)20(26)29/h1-6,25,27H,10H2
InChIKeyWWKKKJJWVGAWRK-UHFFFAOYSA-N
XLogP3.08
TPSA141.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile
CID 168542616
N-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyphenyl]formamide
CID 168654062
dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate
CID 168570018
2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione
CID 168517217
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608169
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methyl-N-propan-2-ylbenzamide
CID 27647987
methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 12988819
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9260427
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
CID 177481598

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile (CID 168607724) is 2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O.
What is the InChIKey of 2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is WWKKKJJWVGAWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClN5O3/c21-15-5-11(6-16(18(15)27)25-17(9-24)12(7-22)8-23)10-26-19(28)13-3-1-2-4-14(13)20(26)29/h1-6,25,27H,10H2.
What are the key properties of 2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile?
2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 403.79 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).