2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

C19H9N5O2 — CID 168608169

IUPAC2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H9N5O2/c20-9-12(10-21)17(11-22)23-13-5-7-14(8-6-13)24-18(25)15-3-1-2-4-16(15)19(24)26/h1-8,23H
InChIKeyVZJQTTFUHMKJDY-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.72
Rot. Bonds3

About 2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608169) has the molecular formula C19H9N5O2 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608169
Molecular FormulaC19H9N5O2
Molecular Weight339.31 g/mol
Exact Mass339.08
IUPAC Name2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H9N5O2/c20-9-12(10-21)17(11-22)23-13-5-7-14(8-6-13)24-18(25)15-3-1-2-4-16(15)19(24)26/h1-8,23H
InChIKeyVZJQTTFUHMKJDY-UHFFFAOYSA-N
XLogP2.72
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyanomethyl)phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9260093
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[4-(2-methoxyphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607250
2-[4-(2-nitrophenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608614
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxybenzamide
CID 110352322
4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 1162393
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]furan-2-carboxamide
CID 923784
2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610117

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168608169) is 2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is VZJQTTFUHMKJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9N5O2/c20-9-12(10-21)17(11-22)23-13-5-7-14(8-6-13)24-18(25)15-3-1-2-4-16(15)19(24)26/h1-8,23H.
What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 339.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).