7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole

C13H15BrN2O — CID 81495177

IUPAC7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole
SMILESCCC1(c2nc3cccc(Br)c3o2)CCNC1
InChIInChI=1S/C13H15BrN2O/c1-2-13(6-7-15-8-13)12-16-10-5-3-4-9(14)11(10)17-12/h3-5,15H,2,6-8H2,1H3
InChIKeyCUVGVGWKLYTSIW-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.23
Rot. Bonds2

About 7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole

7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole (PubChem CID 81495177) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole
PubChem CID81495177
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole
SMILESCCC1(c2nc3cccc(Br)c3o2)CCNC1
InChIInChI=1S/C13H15BrN2O/c1-2-13(6-7-15-8-13)12-16-10-5-3-4-9(14)11(10)17-12/h3-5,15H,2,6-8H2,1H3
InChIKeyCUVGVGWKLYTSIW-UHFFFAOYSA-N
XLogP3.23
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole?
The IUPAC name of 7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole (CID 81495177) is 7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole?
The canonical SMILES for 7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole is CCC1(c2nc3cccc(Br)c3o2)CCNC1.
What is the InChIKey of 7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole?
The InChIKey is CUVGVGWKLYTSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-2-13(6-7-15-8-13)12-16-10-5-3-4-9(14)11(10)17-12/h3-5,15H,2,6-8H2,1H3.
What are the key properties of 7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole?
7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole has a molecular weight of 295.18 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(3-ethylpyrrolidin-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 81495177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).