3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole

C12H12BrNO2 — CID 117274728

IUPAC3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole
SMILESBrc1ccc(C2=NOC3OCCCC23)cc1
InChIInChI=1S/C12H12BrNO2/c13-9-5-3-8(4-6-9)11-10-2-1-7-15-12(10)16-14-11/h3-6,10,12H,1-2,7H2
InChIKeyNCXSHMYYTANZGH-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.94
Rot. Bonds1

About 3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole

3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole (PubChem CID 117274728) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole
PubChem CID117274728
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole
SMILESBrc1ccc(C2=NOC3OCCCC23)cc1
InChIInChI=1S/C12H12BrNO2/c13-9-5-3-8(4-6-9)11-10-2-1-7-15-12(10)16-14-11/h3-6,10,12H,1-2,7H2
InChIKeyNCXSHMYYTANZGH-UHFFFAOYSA-N
XLogP2.94
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole?
The IUPAC name of 3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole (CID 117274728) is 3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole.
What is the SMILES notation for 3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole?
The canonical SMILES for 3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole is Brc1ccc(C2=NOC3OCCCC23)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole?
The InChIKey is NCXSHMYYTANZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-9-5-3-8(4-6-9)11-10-2-1-7-15-12(10)16-14-11/h3-6,10,12H,1-2,7H2.
What are the key properties of 3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole?
3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole has a molecular weight of 282.14 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole is sourced from PubChem (CID 117274728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).