5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde

C13H12BrNO3 — CID 112620556

IUPAC5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde
SMILESCc1cc(COc2c(C)cc(Br)cc2C=O)no1
InChIInChI=1S/C13H12BrNO3/c1-8-3-11(14)5-10(6-16)13(8)17-7-12-4-9(2)18-15-12/h3-6H,7H2,1-2H3
InChIKeyOENSHDVHXZLRKL-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.45
Rot. Bonds4

About 5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde

5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde (PubChem CID 112620556) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde
PubChem CID112620556
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde
SMILESCc1cc(COc2c(C)cc(Br)cc2C=O)no1
InChIInChI=1S/C13H12BrNO3/c1-8-3-11(14)5-10(6-16)13(8)17-7-12-4-9(2)18-15-12/h3-6H,7H2,1-2H3
InChIKeyOENSHDVHXZLRKL-UHFFFAOYSA-N
XLogP3.45
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[(2,4,6-tribromophenoxy)methyl]-1,2-oxazole
CID 112797269
5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 112620733
5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)benzaldehyde
CID 112620547
3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde
CID 79831604
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]-3-methylbenzaldehyde
CID 115961884
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzaldehyde
CID 112620538
5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-methylbenzaldehyde
CID 115961904
5-bromo-2-[(2-chlorophenyl)methoxy]-3-methylbenzaldehyde
CID 112620643
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
[3,5-dibromo-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methanol
CID 107738846
5-bromo-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 115961814

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde?
The IUPAC name of 5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde (CID 112620556) is 5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde.
What is the SMILES notation for 5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde?
The canonical SMILES for 5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde is Cc1cc(COc2c(C)cc(Br)cc2C=O)no1.
What is the InChIKey of 5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde?
The InChIKey is OENSHDVHXZLRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-8-3-11(14)5-10(6-16)13(8)17-7-12-4-9(2)18-15-12/h3-6H,7H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde?
5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde has a molecular weight of 310.15 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzaldehyde is sourced from PubChem (CID 112620556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).