2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde

C7H4BrF2NO2 — CID 119002302

IUPAC2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc(=O)[nH]c(Br)c1C(F)F
InChIInChI=1S/C7H4BrF2NO2/c8-6-5(7(9)10)3(2-12)1-4(13)11-6/h1-2,7H,(H,11,13)
InChIKeyQRMRSDLJVVXQIB-UHFFFAOYSA-N
MW252.01 g/mol
LogP1.89
Rot. Bonds2

About 2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde

2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde (PubChem CID 119002302) has the molecular formula C7H4BrF2NO2 and a molecular weight of 252.01 g/mol. Its IUPAC name is 2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde
PubChem CID119002302
Molecular FormulaC7H4BrF2NO2
Molecular Weight252.01 g/mol
Exact Mass250.94
IUPAC Name2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc(=O)[nH]c(Br)c1C(F)F
InChIInChI=1S/C7H4BrF2NO2/c8-6-5(7(9)10)3(2-12)1-4(13)11-6/h1-2,7H,(H,11,13)
InChIKeyQRMRSDLJVVXQIB-UHFFFAOYSA-N
XLogP1.89
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.01
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde?
The IUPAC name of 2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde (CID 119002302) is 2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde is O=Cc1cc(=O)[nH]c(Br)c1C(F)F.
What is the InChIKey of 2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde?
The InChIKey is QRMRSDLJVVXQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2NO2/c8-6-5(7(9)10)3(2-12)1-4(13)11-6/h1-2,7H,(H,11,13).
What are the key properties of 2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde?
2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde has a molecular weight of 252.01 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 119002302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).