2-bromo-2,5-dihydropyridine-3-carbaldehyde

C6H6BrNO — CID 123529855

IUPAC2-bromo-2,5-dihydropyridine-3-carbaldehyde
SMILESO=CC1=CCC=NC1Br
InChIInChI=1S/C6H6BrNO/c7-6-5(4-9)2-1-3-8-6/h2-4,6H,1H2
InChIKeyOSCBZOVPDOVQGX-UHFFFAOYSA-N
MW188.02 g/mol
LogP1.31
Rot. Bonds1

About 2-bromo-2,5-dihydropyridine-3-carbaldehyde

2-bromo-2,5-dihydropyridine-3-carbaldehyde (PubChem CID 123529855) has the molecular formula C6H6BrNO and a molecular weight of 188.02 g/mol. Its IUPAC name is 2-bromo-2,5-dihydropyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-bromo-2,5-dihydropyridine-3-carbaldehyde
PubChem CID123529855
Molecular FormulaC6H6BrNO
Molecular Weight188.02 g/mol
Exact Mass186.96
IUPAC Name2-bromo-2,5-dihydropyridine-3-carbaldehyde
SMILESO=CC1=CCC=NC1Br
InChIInChI=1S/C6H6BrNO/c7-6-5(4-9)2-1-3-8-6/h2-4,6H,1H2
InChIKeyOSCBZOVPDOVQGX-UHFFFAOYSA-N
XLogP1.31
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.02
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,5-dihydropyridine-3-carbaldehyde?
The IUPAC name of 2-bromo-2,5-dihydropyridine-3-carbaldehyde (CID 123529855) is 2-bromo-2,5-dihydropyridine-3-carbaldehyde.
What is the SMILES notation for 2-bromo-2,5-dihydropyridine-3-carbaldehyde?
The canonical SMILES for 2-bromo-2,5-dihydropyridine-3-carbaldehyde is O=CC1=CCC=NC1Br.
What is the InChIKey of 2-bromo-2,5-dihydropyridine-3-carbaldehyde?
The InChIKey is OSCBZOVPDOVQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO/c7-6-5(4-9)2-1-3-8-6/h2-4,6H,1H2.
What are the key properties of 2-bromo-2,5-dihydropyridine-3-carbaldehyde?
2-bromo-2,5-dihydropyridine-3-carbaldehyde has a molecular weight of 188.02 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,5-dihydropyridine-3-carbaldehyde is sourced from PubChem (CID 123529855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).