2,5-dibromo-3,6-dimethylterephthalaldehyde

C10H8Br2O2 — CID 10936093

IUPAC2,5-dibromo-3,6-dimethylterephthalaldehyde
SMILESCc1c(Br)c(C=O)c(C)c(Br)c1C=O
InChIInChI=1S/C10H8Br2O2/c1-5-7(3-13)10(12)6(2)8(4-14)9(5)11/h3-4H,1-2H3
InChIKeyUVLHRQQTAPLCAU-UHFFFAOYSA-N
MW319.98 g/mol
LogP3.45
Rot. Bonds2

About 2,5-dibromo-3,6-dimethylterephthalaldehyde

2,5-dibromo-3,6-dimethylterephthalaldehyde (PubChem CID 10936093) has the molecular formula C10H8Br2O2 and a molecular weight of 319.98 g/mol. Its IUPAC name is 2,5-dibromo-3,6-dimethylterephthalaldehyde.

Molecular Properties

Compound Name2,5-dibromo-3,6-dimethylterephthalaldehyde
PubChem CID10936093
Molecular FormulaC10H8Br2O2
Molecular Weight319.98 g/mol
Exact Mass317.89
IUPAC Name2,5-dibromo-3,6-dimethylterephthalaldehyde
SMILESCc1c(Br)c(C=O)c(C)c(Br)c1C=O
InChIInChI=1S/C10H8Br2O2/c1-5-7(3-13)10(12)6(2)8(4-14)9(5)11/h3-4H,1-2H3
InChIKeyUVLHRQQTAPLCAU-UHFFFAOYSA-N
XLogP3.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.98
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3,6-dimethylterephthalaldehyde?
The IUPAC name of 2,5-dibromo-3,6-dimethylterephthalaldehyde (CID 10936093) is 2,5-dibromo-3,6-dimethylterephthalaldehyde.
What is the SMILES notation for 2,5-dibromo-3,6-dimethylterephthalaldehyde?
The canonical SMILES for 2,5-dibromo-3,6-dimethylterephthalaldehyde is Cc1c(Br)c(C=O)c(C)c(Br)c1C=O.
What is the InChIKey of 2,5-dibromo-3,6-dimethylterephthalaldehyde?
The InChIKey is UVLHRQQTAPLCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O2/c1-5-7(3-13)10(12)6(2)8(4-14)9(5)11/h3-4H,1-2H3.
What are the key properties of 2,5-dibromo-3,6-dimethylterephthalaldehyde?
2,5-dibromo-3,6-dimethylterephthalaldehyde has a molecular weight of 319.98 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3,6-dimethylterephthalaldehyde is sourced from PubChem (CID 10936093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).