5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde

C8H6BrF2NO2 — CID 130084848

IUPAC5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c(=O)c(CBr)c1C(F)F
InChIInChI=1S/C8H6BrF2NO2/c9-1-5-6(7(10)11)4(3-13)2-12-8(5)14/h2-3,7H,1H2,(H,12,14)
InChIKeyIJPYBGRWSAUYOQ-UHFFFAOYSA-N
MW266.04 g/mol
LogP2.02
Rot. Bonds3

About 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde

5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 130084848) has the molecular formula C8H6BrF2NO2 and a molecular weight of 266.04 g/mol. Its IUPAC name is 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
PubChem CID130084848
Molecular FormulaC8H6BrF2NO2
Molecular Weight266.04 g/mol
Exact Mass264.95
IUPAC Name5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c(=O)c(CBr)c1C(F)F
InChIInChI=1S/C8H6BrF2NO2/c9-1-5-6(7(10)11)4(3-13)2-12-8(5)14/h2-3,7H,1H2,(H,12,14)
InChIKeyIJPYBGRWSAUYOQ-UHFFFAOYSA-N
XLogP2.02
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 52.02
H-Bond Donors ≤ 51
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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Related Compounds

5-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
CID 130085194
4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
CID 130084648
4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 130112433
5-chloro-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130072642
5-chloro-4-(difluoromethyl)-3-(hydroxymethyl)-1H-pyridin-2-one
CID 130072604
4-(bromomethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-2-one
CID 130082661
6-(bromomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130084830
5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130085199
3-(difluoromethyl)-5-iodo-2-oxo-1H-pyridine-4-carbaldehyde
CID 130082829
4-(bromomethyl)-5-(difluoromethyl)-6-methoxypyridine-3-carbaldehyde
CID 118807298
3-(aminomethyl)-4-(difluoromethyl)-5-iodo-1H-pyridin-2-one
CID 130082587
3-(difluoromethyl)-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carbaldehyde
CID 130085417

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde (CID 130084848) is 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde is O=Cc1c[nH]c(=O)c(CBr)c1C(F)F.
What is the InChIKey of 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is IJPYBGRWSAUYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO2/c9-1-5-6(7(10)11)4(3-13)2-12-8(5)14/h2-3,7H,1H2,(H,12,14).
What are the key properties of 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde?
5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 266.04 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 130084848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).