3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde

C13H12BrNO3 — CID 55025741

IUPAC3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde
SMILESCc1noc(C)c1COc1ccc(C=O)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-8-11(9(2)18-15-8)7-17-13-4-3-10(6-16)5-12(13)14/h3-6H,7H2,1-2H3
InChIKeyLYPPRXGROFWTRJ-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.45
Rot. Bonds4

About 3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde

3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde (PubChem CID 55025741) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde
PubChem CID55025741
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde
SMILESCc1noc(C)c1COc1ccc(C=O)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-8-11(9(2)18-15-8)7-17-13-4-3-10(6-16)5-12(13)14/h3-6H,7H2,1-2H3
InChIKeyLYPPRXGROFWTRJ-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

N-[[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 63044984
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3,5-dimethylbenzaldehyde
CID 28825712
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3,5-dimethoxybenzaldehyde
CID 43516639
1-[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]butan-2-amine
CID 63052191
3-bromo-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 112549798
[5-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanamine
CID 60878120
[5-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanol
CID 28825757
4-[(2-methoxy-4-methylphenoxy)methyl]-3,5-dimethyl-1,2-oxazole
CID 71103207
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanol
CID 28782952
4-[(2-bromo-4-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482394
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
3,5-dichloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde
CID 43516003

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde (CID 55025741) is 3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde is Cc1noc(C)c1COc1ccc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde?
The InChIKey is LYPPRXGROFWTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-8-11(9(2)18-15-8)7-17-13-4-3-10(6-16)5-12(13)14/h3-6H,7H2,1-2H3.
What are the key properties of 3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde?
3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-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 3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde is sourced from PubChem (CID 55025741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).