5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile

C14H10N4O3 — CID 136889617

IUPAC5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1-c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C14H10N4O3/c1-18-7-8(6-15)4-10(18)14-16-13(17-21-14)9-2-3-11(19)12(20)5-9/h2-5,7,19-20H,1H3
InChIKeyLADAKJAFUGJPJK-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.02
Rot. Bonds2

About 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile

5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 136889617) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
PubChem CID136889617
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1-c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C14H10N4O3/c1-18-7-8(6-15)4-10(18)14-16-13(17-21-14)9-2-3-11(19)12(20)5-9/h2-5,7,19-20H,1H3
InChIKeyLADAKJAFUGJPJK-UHFFFAOYSA-N
XLogP2.02
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile
CID 103739765
1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrole-3-carbonitrile
CID 103739760
5-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677156
5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 106526842
5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 136889611
5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677103
5-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 104677263
4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 71094219
4-[5-[1-(2-aminoethyl)imidazol-4-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888881
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904405
ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 106526585
1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
CID 106527540

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile (CID 136889617) is 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1-c1nc(-c2ccc(O)c(O)c2)no1.
What is the InChIKey of 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is LADAKJAFUGJPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c1-18-7-8(6-15)4-10(18)14-16-13(17-21-14)9-2-3-11(19)12(20)5-9/h2-5,7,19-20H,1H3.
What are the key properties of 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile?
5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 282.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 136889617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).