2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile

C20H12N4O3 — CID 168608259

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H12N4O3/c21-10-15(11-22)17(12-23)24-16-4-1-13(2-5-16)20(25)14-3-6-18-19(9-14)27-8-7-26-18/h1-6,9,24H,7-8H2
InChIKeyQBEBKNOWBRWGSN-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.93
Rot. Bonds4

About 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608259) has the molecular formula C20H12N4O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608259
Molecular FormulaC20H12N4O3
Molecular Weight356.34 g/mol
Exact Mass356.09
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H12N4O3/c21-10-15(11-22)17(12-23)24-16-4-1-13(2-5-16)20(25)14-3-6-18-19(9-14)27-8-7-26-18/h1-6,9,24H,7-8H2
InChIKeyQBEBKNOWBRWGSN-UHFFFAOYSA-N
XLogP2.93
TPSA118.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8938666
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone
CID 106848083
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617026
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide
CID 10798947
N-[(4-acetamidophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18154098
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-3-yl)methanone
CID 43462591

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168608259) is 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(C(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is QBEBKNOWBRWGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O3/c21-10-15(11-22)17(12-23)24-16-4-1-13(2-5-16)20(25)14-3-6-18-19(9-14)27-8-7-26-18/h1-6,9,24H,7-8H2.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 356.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).