5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile

C13H7N5O3 — CID 136683189

IUPAC5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)[nH]1
InChIInChI=1S/C13H7N5O3/c14-7-9-3-6-11(15-9)13-16-12(17-21-13)8-1-4-10(5-2-8)18(19)20/h1-6,15H
InChIKeyFLNNEUCGEGONCK-UHFFFAOYSA-N
MW281.23 g/mol
LogP2.51
Rot. Bonds3

About 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile

5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136683189) has the molecular formula C13H7N5O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136683189
Molecular FormulaC13H7N5O3
Molecular Weight281.23 g/mol
Exact Mass281.05
IUPAC Name5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)[nH]1
InChIInChI=1S/C13H7N5O3/c14-7-9-3-6-11(15-9)13-16-12(17-21-13)8-1-4-10(5-2-8)18(19)20/h1-6,15H
InChIKeyFLNNEUCGEGONCK-UHFFFAOYSA-N
XLogP2.51
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700976
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
5-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700949
5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione
CID 136912325
5-(3-amino-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136770759
5-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136770934
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
5-(5-cyano-1H-pyrrol-2-yl)-1,2,4-oxadiazole-3-carboxamide
CID 136771154
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
5-(2-chloro-4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 886062
5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683202

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136683189) is 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is N#Cc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)[nH]1.
What is the InChIKey of 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is FLNNEUCGEGONCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O3/c14-7-9-3-6-11(15-9)13-16-12(17-21-13)8-1-4-10(5-2-8)18(19)20/h1-6,15H.
What are the key properties of 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 281.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136683189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).