methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate

C10H10BrF2NO3 — CID 133102630

IUPACmethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c(CBr)cc(C(F)F)[nH]c1=O
InChIInChI=1S/C10H10BrF2NO3/c1-17-8(15)3-6-5(4-11)2-7(9(12)13)14-10(6)16/h2,9H,3-4H2,1H3,(H,14,16)
InChIKeyLTPWQYLHDSCLCL-UHFFFAOYSA-N
MW310.09 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate

methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate (PubChem CID 133102630) has the molecular formula C10H10BrF2NO3 and a molecular weight of 310.09 g/mol. Its IUPAC name is methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
PubChem CID133102630
Molecular FormulaC10H10BrF2NO3
Molecular Weight310.09 g/mol
Exact Mass308.98
IUPAC Namemethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
SMILESCOC(=O)Cc1c(CBr)cc(C(F)F)[nH]c1=O
InChIInChI=1S/C10H10BrF2NO3/c1-17-8(15)3-6-5(4-11)2-7(9(12)13)14-10(6)16/h2,9H,3-4H2,1H3,(H,14,16)
InChIKeyLTPWQYLHDSCLCL-UHFFFAOYSA-N
XLogP1.92
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[6-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]acetate
CID 133102419
methyl 2-[6-(difluoromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134662199
methyl 2-[6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093219
methyl 2-[3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
CID 134686450
methyl 4-(chloromethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 130085314
methyl 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130084961
methyl 2-[4-(bromomethyl)-2-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 133106654
methyl 2-[5-chloro-4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 134673994
methyl 2-[4-bromo-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134676136
methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
CID 134671753
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-[5-(bromomethyl)-6-chloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134674202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate (CID 133102630) is methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate is COC(=O)Cc1c(CBr)cc(C(F)F)[nH]c1=O.
What is the InChIKey of methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate?
The InChIKey is LTPWQYLHDSCLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO3/c1-17-8(15)3-6-5(4-11)2-7(9(12)13)14-10(6)16/h2,9H,3-4H2,1H3,(H,14,16).
What are the key properties of methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate?
methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate has a molecular weight of 310.09 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate is sourced from PubChem (CID 133102630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).