5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile

C11H12N4O — CID 136905952

IUPAC5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
SMILESCCC(C)c1noc(-c2ccc(C#N)[nH]2)n1
InChIInChI=1S/C11H12N4O/c1-3-7(2)10-14-11(16-15-10)9-5-4-8(6-12)13-9/h4-5,7,13H,3H2,1-2H3
InChIKeyIZTMTPLWXJSQAY-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.45
Rot. Bonds3

About 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile

5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile (PubChem CID 136905952) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
PubChem CID136905952
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
SMILESCCC(C)c1noc(-c2ccc(C#N)[nH]2)n1
InChIInChI=1S/C11H12N4O/c1-3-7(2)10-14-11(16-15-10)9-5-4-8(6-12)13-9/h4-5,7,13H,3H2,1-2H3
InChIKeyIZTMTPLWXJSQAY-UHFFFAOYSA-N
XLogP2.45
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-amino-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136770759
5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683214
5-(5-cyano-1H-pyrrol-2-yl)-1,2,4-oxadiazole-3-carboxamide
CID 136771154
5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683202
5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683187
5-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683234
5-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770692
5-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770740
5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136955805
5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908018
4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline
CID 63717575
2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63719054

Frequently Asked Questions

What is the IUPAC name of 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile (CID 136905952) is 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile is CCC(C)c1noc(-c2ccc(C#N)[nH]2)n1.
What is the InChIKey of 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile?
The InChIKey is IZTMTPLWXJSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-3-7(2)10-14-11(16-15-10)9-5-4-8(6-12)13-9/h4-5,7,13H,3H2,1-2H3.
What are the key properties of 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile?
5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136905952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).