6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde

C21H18BrNO2 — CID 157149657

IUPAC6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde
SMILESCc1ccc(-c2cccc(C=O)c2)cc1C.O=Cc1cccc(Br)n1
InChIInChI=1S/C15H14O.C6H4BrNO/c1-11-6-7-15(8-12(11)2)14-5-3-4-13(9-14)10-16;7-6-3-1-2-5(4-9)8-6/h3-10H,1-2H3;1-4H
InChIKeyALCMSRNTQZWHTA-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.44
Rot. Bonds3

About 6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde

6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde (PubChem CID 157149657) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde.

Molecular Properties

Compound Name6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde
PubChem CID157149657
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Name6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde
SMILESCc1ccc(-c2cccc(C=O)c2)cc1C.O=Cc1cccc(Br)n1
InChIInChI=1S/C15H14O.C6H4BrNO/c1-11-6-7-15(8-12(11)2)14-5-3-4-13(9-14)10-16;7-6-3-1-2-5(4-9)8-6/h3-10H,1-2H3;1-4H
InChIKeyALCMSRNTQZWHTA-UHFFFAOYSA-N
XLogP5.44
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde?
The IUPAC name of 6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde (CID 157149657) is 6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde.
What is the SMILES notation for 6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde?
The canonical SMILES for 6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde is Cc1ccc(-c2cccc(C=O)c2)cc1C.O=Cc1cccc(Br)n1.
What is the InChIKey of 6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde?
The InChIKey is ALCMSRNTQZWHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O.C6H4BrNO/c1-11-6-7-15(8-12(11)2)14-5-3-4-13(9-14)10-16;7-6-3-1-2-5(4-9)8-6/h3-10H,1-2H3;1-4H.
What are the key properties of 6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde?
6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde has a molecular weight of 396.28 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-2-carbaldehyde;3-(3,4-dimethylphenyl)benzaldehyde is sourced from PubChem (CID 157149657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).