2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile

C15H14BrN3O2 — CID 661326

IUPAC2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCC1
InChIInChI=1S/C15H14BrN3O2/c16-11-3-5-12(6-4-11)20-10-14-18-13(9-17)15(21-14)19-7-1-2-8-19/h3-6H,1-2,7-8,10H2
InChIKeyOPDRHPOXBMWTHB-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.49
Rot. Bonds4

About 2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile

2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile (PubChem CID 661326) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
PubChem CID661326
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCC1
InChIInChI=1S/C15H14BrN3O2/c16-11-3-5-12(6-4-11)20-10-14-18-13(9-17)15(21-14)19-7-1-2-8-19/h3-6H,1-2,7-8,10H2
InChIKeyOPDRHPOXBMWTHB-UHFFFAOYSA-N
XLogP3.49
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile (CID 661326) is 2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCC1.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is OPDRHPOXBMWTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-11-3-5-12(6-4-11)20-10-14-18-13(9-17)15(21-14)19-7-1-2-8-19/h3-6H,1-2,7-8,10H2.
What are the key properties of 2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile?
2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 348.20 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 661326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).