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

C13H7BrN4O — CID 136782415

IUPAC4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3cccc(Br)c3)no2)c[nH]1
InChIInChI=1S/C13H7BrN4O/c14-10-3-1-2-8(4-10)12-17-13(19-18-12)9-5-11(6-15)16-7-9/h1-5,7,16H
InChIKeyBODIAQYTQFNKLE-UHFFFAOYSA-N
MW315.13 g/mol
LogP3.37
Rot. Bonds2

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

4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136782415) has the molecular formula C13H7BrN4O and a molecular weight of 315.13 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136782415
Molecular FormulaC13H7BrN4O
Molecular Weight315.13 g/mol
Exact Mass313.98
IUPAC Name4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3cccc(Br)c3)no2)c[nH]1
InChIInChI=1S/C13H7BrN4O/c14-10-3-1-2-8(4-10)12-17-13(19-18-12)9-5-11(6-15)16-7-9/h1-5,7,16H
InChIKeyBODIAQYTQFNKLE-UHFFFAOYSA-N
XLogP3.37
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908045
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782462
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782450
4-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700997
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136782420
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136701103
4-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770953
5-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700949
4-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136771054
3-(3-bromophenyl)-5-(furan-2-yl)-1,2,4-oxadiazole
CID 2989048
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 62787081
5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5191480

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136782415) is 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is N#Cc1cc(-c2nc(-c3cccc(Br)c3)no2)c[nH]1.
What is the InChIKey of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is BODIAQYTQFNKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN4O/c14-10-3-1-2-8(4-10)12-17-13(19-18-12)9-5-11(6-15)16-7-9/h1-5,7,16H.
What are the key properties of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 315.13 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136782415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).