3-bromo-4-prop-2-ynoxybenzaldehyde

C10H7BrO2 — CID 2161996

IUPAC3-bromo-4-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1ccc(C=O)cc1Br
InChIInChI=1S/C10H7BrO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h1,3-4,6-7H,5H2
InChIKeyYIXFLBMKMCLBEJ-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.27
Rot. Bonds3

About 3-bromo-4-prop-2-ynoxybenzaldehyde

3-bromo-4-prop-2-ynoxybenzaldehyde (PubChem CID 2161996) has the molecular formula C10H7BrO2 and a molecular weight of 239.07 g/mol. Its IUPAC name is 3-bromo-4-prop-2-ynoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-prop-2-ynoxybenzaldehyde
PubChem CID2161996
Molecular FormulaC10H7BrO2
Molecular Weight239.07 g/mol
Exact Mass237.96
IUPAC Name3-bromo-4-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1ccc(C=O)cc1Br
InChIInChI=1S/C10H7BrO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h1,3-4,6-7H,5H2
InChIKeyYIXFLBMKMCLBEJ-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-prop-2-ynoxybenzaldehyde
CID 73012754
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde
CID 115870724
3-bromo-4-(2-chloroprop-2-enoxy)benzaldehyde
CID 60644525
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde
CID 22683798
2-(2-bromo-4-formylphenoxy)-N,N-dimethylacetamide
CID 60623792
3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222127
4-[(2-bromo-4-formylphenoxy)methyl]benzoate
CID 4745765
3-bromo-4-(5-phenylpentoxy)benzaldehyde
CID 87319543
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-prop-2-ynoxybenzaldehyde?
The IUPAC name of 3-bromo-4-prop-2-ynoxybenzaldehyde (CID 2161996) is 3-bromo-4-prop-2-ynoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-prop-2-ynoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-prop-2-ynoxybenzaldehyde is C#CCOc1ccc(C=O)cc1Br.
What is the InChIKey of 3-bromo-4-prop-2-ynoxybenzaldehyde?
The InChIKey is YIXFLBMKMCLBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h1,3-4,6-7H,5H2.
What are the key properties of 3-bromo-4-prop-2-ynoxybenzaldehyde?
3-bromo-4-prop-2-ynoxybenzaldehyde has a molecular weight of 239.07 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-prop-2-ynoxybenzaldehyde is sourced from PubChem (CID 2161996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).