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

C14H8N6O — CID 168608062

IUPAC2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1noc(-c2cccc(NC(C#N)=C(C#N)C#N)c2)n1
InChIInChI=1S/C14H8N6O/c1-9-18-14(21-20-9)10-3-2-4-12(5-10)19-13(8-17)11(6-15)7-16/h2-5,19H,1H3
InChIKeyQQZVWXYQOJNYJC-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.28
Rot. Bonds3

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

2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608062) has the molecular formula C14H8N6O and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608062
Molecular FormulaC14H8N6O
Molecular Weight276.26 g/mol
Exact Mass276.08
IUPAC Name2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1noc(-c2cccc(NC(C#N)=C(C#N)C#N)c2)n1
InChIInChI=1S/C14H8N6O/c1-9-18-14(21-20-9)10-3-2-4-12(5-10)19-13(8-17)11(6-15)7-16/h2-5,19H,1H3
InChIKeyQQZVWXYQOJNYJC-UHFFFAOYSA-N
XLogP2.28
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168608062) is 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile is Cc1noc(-c2cccc(NC(C#N)=C(C#N)C#N)c2)n1.
What is the InChIKey of 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is QQZVWXYQOJNYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O/c1-9-18-14(21-20-9)10-3-2-4-12(5-10)19-13(8-17)11(6-15)7-16/h2-5,19H,1H3.
What are the key properties of 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 276.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).