2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

C14H8N6O2 — CID 168608475

IUPAC2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1nnc(-c2cc(NC(C#N)=C(C#N)C#N)ccc2O)o1
InChIInChI=1S/C14H8N6O2/c1-8-19-20-14(22-8)11-4-10(2-3-13(11)21)18-12(7-17)9(5-15)6-16/h2-4,18,21H,1H3
InChIKeyHGDKHQUJALUWGZ-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.99
Rot. Bonds3

About 2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608475) has the molecular formula C14H8N6O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608475
Molecular FormulaC14H8N6O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1nnc(-c2cc(NC(C#N)=C(C#N)C#N)ccc2O)o1
InChIInChI=1S/C14H8N6O2/c1-8-19-20-14(22-8)11-4-10(2-3-13(11)21)18-12(7-17)9(5-15)6-16/h2-4,18,21H,1H3
InChIKeyHGDKHQUJALUWGZ-UHFFFAOYSA-N
XLogP1.99
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168608475) is 2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is Cc1nnc(-c2cc(NC(C#N)=C(C#N)C#N)ccc2O)o1.
What is the InChIKey of 2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is HGDKHQUJALUWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O2/c1-8-19-20-14(22-8)11-4-10(2-3-13(11)21)18-12(7-17)9(5-15)6-16/h2-4,18,21H,1H3.
What are the key properties of 2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 292.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).