2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde

C8H7Br2NO2 — CID 130689864

IUPAC2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde
SMILESCOC(C=O)c1c(Br)cncc1Br
InChIInChI=1S/C8H7Br2NO2/c1-13-7(4-12)8-5(9)2-11-3-6(8)10/h2-4,7H,1H3
InChIKeyFNSXJLHZPDOQSC-UHFFFAOYSA-N
MW308.96 g/mol
LogP2.49
Rot. Bonds3

About 2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde

2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde (PubChem CID 130689864) has the molecular formula C8H7Br2NO2 and a molecular weight of 308.96 g/mol. Its IUPAC name is 2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde.

Molecular Properties

Compound Name2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde
PubChem CID130689864
Molecular FormulaC8H7Br2NO2
Molecular Weight308.96 g/mol
Exact Mass306.88
IUPAC Name2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde
SMILESCOC(C=O)c1c(Br)cncc1Br
InChIInChI=1S/C8H7Br2NO2/c1-13-7(4-12)8-5(9)2-11-3-6(8)10/h2-4,7H,1H3
InChIKeyFNSXJLHZPDOQSC-UHFFFAOYSA-N
XLogP2.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.96
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde?
The IUPAC name of 2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde (CID 130689864) is 2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde.
What is the SMILES notation for 2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde?
The canonical SMILES for 2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde is COC(C=O)c1c(Br)cncc1Br.
What is the InChIKey of 2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde?
The InChIKey is FNSXJLHZPDOQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO2/c1-13-7(4-12)8-5(9)2-11-3-6(8)10/h2-4,7H,1H3.
What are the key properties of 2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde?
2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde has a molecular weight of 308.96 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-4-pyridinyl)-2-methoxyacetaldehyde is sourced from PubChem (CID 130689864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).