2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile

C11H5N3O2 — CID 44576152

IUPAC2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(O)c(O)c1
InChIInChI=1S/C11H5N3O2/c12-4-8(5-13)9(6-14)7-1-2-10(15)11(16)3-7/h1-3,15-16H
InChIKeyORMGLUKCDQMGKV-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.42
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile

2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile (PubChem CID 44576152) has the molecular formula C11H5N3O2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile
PubChem CID44576152
Molecular FormulaC11H5N3O2
Molecular Weight211.18 g/mol
Exact Mass211.04
IUPAC Name2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(O)c(O)c1
InChIInChI=1S/C11H5N3O2/c12-4-8(5-13)9(6-14)7-1-2-10(15)11(16)3-7/h1-3,15-16H
InChIKeyORMGLUKCDQMGKV-UHFFFAOYSA-N
XLogP1.42
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile (CID 44576152) is 2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile?
The InChIKey is ORMGLUKCDQMGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O2/c12-4-8(5-13)9(6-14)7-1-2-10(15)11(16)3-7/h1-3,15-16H.
What are the key properties of 2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile?
2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile has a molecular weight of 211.18 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 44576152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).