3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde

C13H12Br2N2O3 — CID 107738411

IUPAC3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
SMILESCCCc1noc(COc2c(Br)cc(C=O)cc2Br)n1
InChIInChI=1S/C13H12Br2N2O3/c1-2-3-11-16-12(20-17-11)7-19-13-9(14)4-8(6-18)5-10(13)15/h4-6H,2-3,7H2,1H3
InChIKeyIDNKCZNSEQSVFQ-UHFFFAOYSA-N
MW404.06 g/mol
LogP3.94
Rot. Bonds6

About 3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde

3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde (PubChem CID 107738411) has the molecular formula C13H12Br2N2O3 and a molecular weight of 404.06 g/mol. Its IUPAC name is 3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
PubChem CID107738411
Molecular FormulaC13H12Br2N2O3
Molecular Weight404.06 g/mol
Exact Mass401.92
IUPAC Name3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
SMILESCCCc1noc(COc2c(Br)cc(C=O)cc2Br)n1
InChIInChI=1S/C13H12Br2N2O3/c1-2-3-11-16-12(20-17-11)7-19-13-9(14)4-8(6-18)5-10(13)15/h4-6H,2-3,7H2,1H3
InChIKeyIDNKCZNSEQSVFQ-UHFFFAOYSA-N
XLogP3.94
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.06
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 107738118
3-bromo-5-methoxy-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 61495152
4-methoxy-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 60721889
3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 107738309
5-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-2-carbaldehyde
CID 79794232
2-chloro-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 61495181
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
5-[(5-bromo-2,3-difluorophenoxy)methyl]-3-propyl-1,2,4-oxadiazole
CID 107098700
3,5-dibromo-4-(1,2-oxazol-5-ylmethoxy)benzaldehyde
CID 107738404
N-[[5-bromo-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115961132
[3,5-dibromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 107741561
3,5-dibromo-4-[(3-propylimidazol-4-yl)methoxy]benzaldehyde
CID 107738352

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde?
The IUPAC name of 3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde (CID 107738411) is 3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde?
The canonical SMILES for 3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde is CCCc1noc(COc2c(Br)cc(C=O)cc2Br)n1.
What is the InChIKey of 3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde?
The InChIKey is IDNKCZNSEQSVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O3/c1-2-3-11-16-12(20-17-11)7-19-13-9(14)4-8(6-18)5-10(13)15/h4-6H,2-3,7H2,1H3.
What are the key properties of 3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde?
3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde has a molecular weight of 404.06 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde is sourced from PubChem (CID 107738411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).