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

C14H9BrN4O — CID 136782450

IUPAC4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(-c2nc(Cc3cccc(Br)c3)no2)c[nH]1
InChIInChI=1S/C14H9BrN4O/c15-11-3-1-2-9(4-11)5-13-18-14(20-19-13)10-6-12(7-16)17-8-10/h1-4,6,8,17H,5H2
InChIKeyFKNRRKGVYTXBHL-UHFFFAOYSA-N
MW329.16 g/mol
LogP3.29
Rot. Bonds3

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

4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136782450) has the molecular formula C14H9BrN4O and a molecular weight of 329.16 g/mol. Its IUPAC name is 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136782450
Molecular FormulaC14H9BrN4O
Molecular Weight329.16 g/mol
Exact Mass328.00
IUPAC Name4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(-c2nc(Cc3cccc(Br)c3)no2)c[nH]1
InChIInChI=1S/C14H9BrN4O/c15-11-3-1-2-9(4-11)5-13-18-14(20-19-13)10-6-12(7-16)17-8-10/h1-4,6,8,17H,5H2
InChIKeyFKNRRKGVYTXBHL-UHFFFAOYSA-N
XLogP3.29
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136782450) is 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is N#Cc1cc(-c2nc(Cc3cccc(Br)c3)no2)c[nH]1.
What is the InChIKey of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is FKNRRKGVYTXBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O/c15-11-3-1-2-9(4-11)5-13-18-14(20-19-13)10-6-12(7-16)17-8-10/h1-4,6,8,17H,5H2.
What are the key properties of 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 329.16 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136782450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).