3-bromo-5-(2,6-dimethylphenyl)benzaldehyde

C15H13BrO — CID 166643066

IUPAC3-bromo-5-(2,6-dimethylphenyl)benzaldehyde
SMILESCc1cccc(C)c1-c1cc(Br)cc(C=O)c1
InChIInChI=1S/C15H13BrO/c1-10-4-3-5-11(2)15(10)13-6-12(9-17)7-14(16)8-13/h3-9H,1-2H3
InChIKeyKGRIUUITLWXHMA-UHFFFAOYSA-N
MW289.17 g/mol
LogP4.55
Rot. Bonds2

About 3-bromo-5-(2,6-dimethylphenyl)benzaldehyde

3-bromo-5-(2,6-dimethylphenyl)benzaldehyde (PubChem CID 166643066) has the molecular formula C15H13BrO and a molecular weight of 289.17 g/mol. Its IUPAC name is 3-bromo-5-(2,6-dimethylphenyl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-(2,6-dimethylphenyl)benzaldehyde
PubChem CID166643066
Molecular FormulaC15H13BrO
Molecular Weight289.17 g/mol
Exact Mass288.01
IUPAC Name3-bromo-5-(2,6-dimethylphenyl)benzaldehyde
SMILESCc1cccc(C)c1-c1cc(Br)cc(C=O)c1
InChIInChI=1S/C15H13BrO/c1-10-4-3-5-11(2)15(10)13-6-12(9-17)7-14(16)8-13/h3-9H,1-2H3
InChIKeyKGRIUUITLWXHMA-UHFFFAOYSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,6-dimethylphenyl)benzaldehyde?
The IUPAC name of 3-bromo-5-(2,6-dimethylphenyl)benzaldehyde (CID 166643066) is 3-bromo-5-(2,6-dimethylphenyl)benzaldehyde.
What is the SMILES notation for 3-bromo-5-(2,6-dimethylphenyl)benzaldehyde?
The canonical SMILES for 3-bromo-5-(2,6-dimethylphenyl)benzaldehyde is Cc1cccc(C)c1-c1cc(Br)cc(C=O)c1.
What is the InChIKey of 3-bromo-5-(2,6-dimethylphenyl)benzaldehyde?
The InChIKey is KGRIUUITLWXHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO/c1-10-4-3-5-11(2)15(10)13-6-12(9-17)7-14(16)8-13/h3-9H,1-2H3.
What are the key properties of 3-bromo-5-(2,6-dimethylphenyl)benzaldehyde?
3-bromo-5-(2,6-dimethylphenyl)benzaldehyde has a molecular weight of 289.17 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,6-dimethylphenyl)benzaldehyde is sourced from PubChem (CID 166643066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).