3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile

C15H11BrN4O — CID 106526104

IUPAC3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
SMILESCC(C#N)Cc1nc(-c2nc3ccccc3cc2Br)no1
InChIInChI=1S/C15H11BrN4O/c1-9(8-17)6-13-19-15(20-21-13)14-11(16)7-10-4-2-3-5-12(10)18-14/h2-5,7,9H,6H2,1H3
InChIKeyQEDBDXSWUSWWMJ-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.75
Rot. Bonds3

About 3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile

3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile (PubChem CID 106526104) has the molecular formula C15H11BrN4O and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
PubChem CID106526104
Molecular FormulaC15H11BrN4O
Molecular Weight343.18 g/mol
Exact Mass342.01
IUPAC Name3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
SMILESCC(C#N)Cc1nc(-c2nc3ccccc3cc2Br)no1
InChIInChI=1S/C15H11BrN4O/c1-9(8-17)6-13-19-15(20-21-13)14-11(16)7-10-4-2-3-5-12(10)18-14/h2-5,7,9H,6H2,1H3
InChIKeyQEDBDXSWUSWWMJ-UHFFFAOYSA-N
XLogP3.75
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The IUPAC name of 3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile (CID 106526104) is 3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The canonical SMILES for 3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile is CC(C#N)Cc1nc(-c2nc3ccccc3cc2Br)no1.
What is the InChIKey of 3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The InChIKey is QEDBDXSWUSWWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O/c1-9(8-17)6-13-19-15(20-21-13)14-11(16)7-10-4-2-3-5-12(10)18-14/h2-5,7,9H,6H2,1H3.
What are the key properties of 3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile has a molecular weight of 343.18 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile is sourced from PubChem (CID 106526104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).