6-bromo-1,2-dihydropyridine-3-carbaldehyde

C6H6BrNO — CID 126590172

IUPAC6-bromo-1,2-dihydropyridine-3-carbaldehyde
SMILESO=CC1=CC=C(Br)NC1
InChIInChI=1S/C6H6BrNO/c7-6-2-1-5(4-9)3-8-6/h1-2,4,8H,3H2
InChIKeyAAIDTICEAXPVNX-UHFFFAOYSA-N
MW188.02 g/mol
LogP0.95
Rot. Bonds1

About 6-bromo-1,2-dihydropyridine-3-carbaldehyde

6-bromo-1,2-dihydropyridine-3-carbaldehyde (PubChem CID 126590172) has the molecular formula C6H6BrNO and a molecular weight of 188.02 g/mol. Its IUPAC name is 6-bromo-1,2-dihydropyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-1,2-dihydropyridine-3-carbaldehyde
PubChem CID126590172
Molecular FormulaC6H6BrNO
Molecular Weight188.02 g/mol
Exact Mass186.96
IUPAC Name6-bromo-1,2-dihydropyridine-3-carbaldehyde
SMILESO=CC1=CC=C(Br)NC1
InChIInChI=1S/C6H6BrNO/c7-6-2-1-5(4-9)3-8-6/h1-2,4,8H,3H2
InChIKeyAAIDTICEAXPVNX-UHFFFAOYSA-N
XLogP0.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.02
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,2-dihydropyridine-3-carbaldehyde?
The IUPAC name of 6-bromo-1,2-dihydropyridine-3-carbaldehyde (CID 126590172) is 6-bromo-1,2-dihydropyridine-3-carbaldehyde.
What is the SMILES notation for 6-bromo-1,2-dihydropyridine-3-carbaldehyde?
The canonical SMILES for 6-bromo-1,2-dihydropyridine-3-carbaldehyde is O=CC1=CC=C(Br)NC1.
What is the InChIKey of 6-bromo-1,2-dihydropyridine-3-carbaldehyde?
The InChIKey is AAIDTICEAXPVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO/c7-6-2-1-5(4-9)3-8-6/h1-2,4,8H,3H2.
What are the key properties of 6-bromo-1,2-dihydropyridine-3-carbaldehyde?
6-bromo-1,2-dihydropyridine-3-carbaldehyde has a molecular weight of 188.02 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,2-dihydropyridine-3-carbaldehyde is sourced from PubChem (CID 126590172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).