2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde

C₁₃H₁₄BrNO — CID 106315177

About 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde

2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde (PubChem CID 106315177) has the molecular formula C₁₃H₁₄BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde.

Molecular Properties

• Compound Name: 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde
• PubChem CID: 106315177
• Molecular Formula: C₁₃H₁₄BrNO
• Molecular Weight: 280.17 g/mol
• Exact Mass: 279.03
• IUPAC Name: 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde
• SMILES: CC1=CCCN(c2ccc(C=O)c(Br)c2)C1
• InChI: InChI=1S/C13H14BrNO/c1-10-3-2-6-15(8-10)12-5-4-11(9-16)13(14)7-12/h3-5,7,9H,2,6,8H2,1H3
• InChIKey: HPVZIPRTLRVUFL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.17
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde?

The IUPAC name of 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde (CID 106315177) is 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde.

What is the SMILES notation for 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde?

The canonical SMILES for 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde is CC1=CCCN(c2ccc(C=O)c(Br)c2)C1.

What is the InChIKey of 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde?

The InChIKey is HPVZIPRTLRVUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-10-3-2-6-15(8-10)12-5-4-11(9-16)13(14)7-12/h3-5,7,9H,2,6,8H2,1H3.

What are the key properties of 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde?

2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde has a molecular weight of 280.17 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde is sourced from PubChem (CID 106315177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106315177 — identifiers, structure, computed properties (public domain)

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