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

C14H17BrN2O — CID 81494314

IUPAC7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole
SMILESCCCC1(c2nc3cccc(Br)c3o2)CCNC1
InChIInChI=1S/C14H17BrN2O/c1-2-6-14(7-8-16-9-14)13-17-11-5-3-4-10(15)12(11)18-13/h3-5,16H,2,6-9H2,1H3
InChIKeyHHIKQZRCDZEEIJ-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.62
Rot. Bonds3

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

7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole (PubChem CID 81494314) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole
PubChem CID81494314
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole
SMILESCCCC1(c2nc3cccc(Br)c3o2)CCNC1
InChIInChI=1S/C14H17BrN2O/c1-2-6-14(7-8-16-9-14)13-17-11-5-3-4-10(15)12(11)18-13/h3-5,16H,2,6-9H2,1H3
InChIKeyHHIKQZRCDZEEIJ-UHFFFAOYSA-N
XLogP3.62
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.62
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-propylpyrrolidin-3-yl)-1,3-benzoxazole?
The IUPAC name of 7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole (CID 81494314) is 7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole?
The canonical SMILES for 7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole is CCCC1(c2nc3cccc(Br)c3o2)CCNC1.
What is the InChIKey of 7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole?
The InChIKey is HHIKQZRCDZEEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-2-6-14(7-8-16-9-14)13-17-11-5-3-4-10(15)12(11)18-13/h3-5,16H,2,6-9H2,1H3.
What are the key properties of 7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole?
7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole has a molecular weight of 309.21 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 81494314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).