2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole

C17H15BrN2O — CID 168512605

IUPAC2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
SMILESBrc1cccc(-c2nc3cc(N4CCCC4)ccc3o2)c1
InChIInChI=1S/C17H15BrN2O/c18-13-5-3-4-12(10-13)17-19-15-11-14(6-7-16(15)21-17)20-8-1-2-9-20/h3-7,10-11H,1-2,8-9H2
InChIKeyLXHYOLQIVAGHSI-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.86
Rot. Bonds2

About 2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole

2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole (PubChem CID 168512605) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
PubChem CID168512605
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
SMILESBrc1cccc(-c2nc3cc(N4CCCC4)ccc3o2)c1
InChIInChI=1S/C17H15BrN2O/c18-13-5-3-4-12(10-13)17-19-15-11-14(6-7-16(15)21-17)20-8-1-2-9-20/h3-7,10-11H,1-2,8-9H2
InChIKeyLXHYOLQIVAGHSI-UHFFFAOYSA-N
XLogP4.86
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine
CID 25188057
2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168514462
2-(3-bromophenyl)-6-(1,2,4-triazol-4-yl)-1,3-benzoxazole
CID 56772328
2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99968200
1-(3-bromophenyl)pyrrolidine
CID 7016459
1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772339
5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
CID 172609477
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
3-(5-bromo-1,3-benzoxazol-2-yl)-N-methylaniline
CID 142897927
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide
CID 1348510
2-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168602329

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole?
The IUPAC name of 2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole (CID 168512605) is 2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole?
The canonical SMILES for 2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole is Brc1cccc(-c2nc3cc(N4CCCC4)ccc3o2)c1.
What is the InChIKey of 2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole?
The InChIKey is LXHYOLQIVAGHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c18-13-5-3-4-12(10-13)17-19-15-11-14(6-7-16(15)21-17)20-8-1-2-9-20/h3-7,10-11H,1-2,8-9H2.
What are the key properties of 2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole?
2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole has a molecular weight of 343.22 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole is sourced from PubChem (CID 168512605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).