3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole

C12H16BrNO2 — CID 90731425

IUPAC3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole
SMILESC=C(C=CC(=CC)OC)C1ONC(Br)=C1C
InChIInChI=1S/C12H16BrNO2/c1-5-10(15-4)7-6-8(2)11-9(3)12(13)14-16-11/h5-7,11,14H,2H2,1,3-4H3
InChIKeyDLGZPOCLWNAEQX-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.18
Rot. Bonds4

About 3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole

3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole (PubChem CID 90731425) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole
PubChem CID90731425
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole
SMILESC=C(C=CC(=CC)OC)C1ONC(Br)=C1C
InChIInChI=1S/C12H16BrNO2/c1-5-10(15-4)7-6-8(2)11-9(3)12(13)14-16-11/h5-7,11,14H,2H2,1,3-4H3
InChIKeyDLGZPOCLWNAEQX-UHFFFAOYSA-N
XLogP3.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole (CID 90731425) is 3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole is C=C(C=CC(=CC)OC)C1ONC(Br)=C1C.
What is the InChIKey of 3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole?
The InChIKey is DLGZPOCLWNAEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-5-10(15-4)7-6-8(2)11-9(3)12(13)14-16-11/h5-7,11,14H,2H2,1,3-4H3.
What are the key properties of 3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole?
3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole has a molecular weight of 286.17 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(5-methoxyhepta-1,3,5-trien-2-yl)-4-methyl-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 90731425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).