2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile

C14H11N5O — CID 168542942

IUPAC2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile
SMILESCCc1noc(-c2cccc(NC=C(C#N)C#N)c2)n1
InChIInChI=1S/C14H11N5O/c1-2-13-18-14(20-19-13)11-4-3-5-12(6-11)17-9-10(7-15)8-16/h3-6,9,17H,2H2,1H3
InChIKeyJSCCNXCEUODREQ-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.64
Rot. Bonds4

About 2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile

2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile (PubChem CID 168542942) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile
PubChem CID168542942
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile
SMILESCCc1noc(-c2cccc(NC=C(C#N)C#N)c2)n1
InChIInChI=1S/C14H11N5O/c1-2-13-18-14(20-19-13)11-4-3-5-12(6-11)17-9-10(7-15)8-16/h3-6,9,17H,2H2,1H3
InChIKeyJSCCNXCEUODREQ-UHFFFAOYSA-N
XLogP2.64
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile (CID 168542942) is 2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile is CCc1noc(-c2cccc(NC=C(C#N)C#N)c2)n1.
What is the InChIKey of 2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile?
The InChIKey is JSCCNXCEUODREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c1-2-13-18-14(20-19-13)11-4-3-5-12(6-11)17-9-10(7-15)8-16/h3-6,9,17H,2H2,1H3.
What are the key properties of 2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile?
2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile has a molecular weight of 265.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).