2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile

C7H5N3O — CID 143271013

IUPAC2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile
SMILESC=C=C(C#N)c1nc(C)no1
InChIInChI=1S/C7H5N3O/c1-3-6(4-8)7-9-5(2)10-11-7/h1H2,2H3
InChIKeyYXSAUROTUMYVEX-UHFFFAOYSA-N
MW147.14 g/mol
LogP1.07
Rot. Bonds1

About 2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile

2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile (PubChem CID 143271013) has the molecular formula C7H5N3O and a molecular weight of 147.14 g/mol. Its IUPAC name is 2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile.

Molecular Properties

Compound Name2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile
PubChem CID143271013
Molecular FormulaC7H5N3O
Molecular Weight147.14 g/mol
Exact Mass147.04
IUPAC Name2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile
SMILESC=C=C(C#N)c1nc(C)no1
InChIInChI=1S/C7H5N3O/c1-3-6(4-8)7-9-5(2)10-11-7/h1H2,2H3
InChIKeyYXSAUROTUMYVEX-UHFFFAOYSA-N
XLogP1.07
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile?
The IUPAC name of 2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile (CID 143271013) is 2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile.
What is the SMILES notation for 2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile?
The canonical SMILES for 2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile is C=C=C(C#N)c1nc(C)no1.
What is the InChIKey of 2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile?
The InChIKey is YXSAUROTUMYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O/c1-3-6(4-8)7-9-5(2)10-11-7/h1H2,2H3.
What are the key properties of 2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile?
2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile has a molecular weight of 147.14 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,4-oxadiazol-5-yl)buta-2,3-dienenitrile is sourced from PubChem (CID 143271013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).