6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole

C16H13BrN2O2 — CID 167756318

IUPAC6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole
SMILESBrc1ccc2c(COc3ccc4c(c3)CNC4)noc2c1
InChIInChI=1S/C16H13BrN2O2/c17-12-2-4-14-15(19-21-16(14)6-12)9-20-13-3-1-10-7-18-8-11(10)5-13/h1-6,18H,7-9H2
InChIKeyILGXZDJPJHYZFX-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.77
Rot. Bonds3

About 6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole

6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole (PubChem CID 167756318) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole
PubChem CID167756318
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole
SMILESBrc1ccc2c(COc3ccc4c(c3)CNC4)noc2c1
InChIInChI=1S/C16H13BrN2O2/c17-12-2-4-14-15(19-21-16(14)6-12)9-20-13-3-1-10-7-18-8-11(10)5-13/h1-6,18H,7-9H2
InChIKeyILGXZDJPJHYZFX-UHFFFAOYSA-N
XLogP3.77
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole?
The IUPAC name of 6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole (CID 167756318) is 6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole.
What is the SMILES notation for 6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole?
The canonical SMILES for 6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole is Brc1ccc2c(COc3ccc4c(c3)CNC4)noc2c1.
What is the InChIKey of 6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole?
The InChIKey is ILGXZDJPJHYZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-12-2-4-14-15(19-21-16(14)6-12)9-20-13-3-1-10-7-18-8-11(10)5-13/h1-6,18H,7-9H2.
What are the key properties of 6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole?
6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole has a molecular weight of 345.20 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,3-dihydro-1H-isoindol-5-yloxymethyl)-1,2-benzoxazole is sourced from PubChem (CID 167756318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).