3-bromo-2-oxo-3H-pyridine-4-carbaldehyde

C6H4BrNO2 — CID 156589429

IUPAC3-bromo-2-oxo-3H-pyridine-4-carbaldehyde
SMILESO=CC1=CC=NC(=O)C1Br
InChIInChI=1S/C6H4BrNO2/c7-5-4(3-9)1-2-8-6(5)10/h1-3,5H
InChIKeySNOKTMSCUNIKPP-UHFFFAOYSA-N
MW202.01 g/mol
LogP0.49
Rot. Bonds1

About 3-bromo-2-oxo-3H-pyridine-4-carbaldehyde

3-bromo-2-oxo-3H-pyridine-4-carbaldehyde (PubChem CID 156589429) has the molecular formula C6H4BrNO2 and a molecular weight of 202.01 g/mol. Its IUPAC name is 3-bromo-2-oxo-3H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-2-oxo-3H-pyridine-4-carbaldehyde
PubChem CID156589429
Molecular FormulaC6H4BrNO2
Molecular Weight202.01 g/mol
Exact Mass200.94
IUPAC Name3-bromo-2-oxo-3H-pyridine-4-carbaldehyde
SMILESO=CC1=CC=NC(=O)C1Br
InChIInChI=1S/C6H4BrNO2/c7-5-4(3-9)1-2-8-6(5)10/h1-3,5H
InChIKeySNOKTMSCUNIKPP-UHFFFAOYSA-N
XLogP0.49
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.01
LogP ≤ 50.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-oxo-3H-pyridine-4-carbaldehyde?
The IUPAC name of 3-bromo-2-oxo-3H-pyridine-4-carbaldehyde (CID 156589429) is 3-bromo-2-oxo-3H-pyridine-4-carbaldehyde.
What is the SMILES notation for 3-bromo-2-oxo-3H-pyridine-4-carbaldehyde?
The canonical SMILES for 3-bromo-2-oxo-3H-pyridine-4-carbaldehyde is O=CC1=CC=NC(=O)C1Br.
What is the InChIKey of 3-bromo-2-oxo-3H-pyridine-4-carbaldehyde?
The InChIKey is SNOKTMSCUNIKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO2/c7-5-4(3-9)1-2-8-6(5)10/h1-3,5H.
What are the key properties of 3-bromo-2-oxo-3H-pyridine-4-carbaldehyde?
3-bromo-2-oxo-3H-pyridine-4-carbaldehyde has a molecular weight of 202.01 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-oxo-3H-pyridine-4-carbaldehyde is sourced from PubChem (CID 156589429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).