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

C9H8BrF2NO3 — CID 134671753

IUPACmethyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(Br)c1C(F)F
InChIInChI=1S/C9H8BrF2NO3/c1-16-6(15)3-4-2-5(14)13-8(10)7(4)9(11)12/h2,9H,3H2,1H3,(H,13,14)
InChIKeyBONBIWLEJYTHCC-UHFFFAOYSA-N
MW296.07 g/mol
LogP1.79
Rot. Bonds3

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

methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate (PubChem CID 134671753) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
PubChem CID134671753
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Namemethyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(Br)c1C(F)F
InChIInChI=1S/C9H8BrF2NO3/c1-16-6(15)3-4-2-5(14)13-8(10)7(4)9(11)12/h2,9H,3H2,1H3,(H,13,14)
InChIKeyBONBIWLEJYTHCC-UHFFFAOYSA-N
XLogP1.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[6-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134671637
2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile
CID 118993938
methyl 2-[2-bromo-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134685850
2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridine-4-carboxylic acid
CID 119022040
methyl 2-[6-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093219
methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate
CID 165461365
ethyl 2-[2-(aminomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate
CID 133102959
methyl 2-[3-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetate
CID 133093220
methyl 2-[5-(difluoromethyl)-4-iodo-6-oxo-1H-pyridin-2-yl]acetate
CID 133103677
methyl 2-[5-amino-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetate
CID 133093512
methyl 2-[6-chloro-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 134663586
methyl 2-[6-bromo-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134674905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate?
The IUPAC name of methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate (CID 134671753) is methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(Br)c1C(F)F.
What is the InChIKey of methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate?
The InChIKey is BONBIWLEJYTHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c1-16-6(15)3-4-2-5(14)13-8(10)7(4)9(11)12/h2,9H,3H2,1H3,(H,13,14).
What are the key properties of methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate?
methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate has a molecular weight of 296.07 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetate is sourced from PubChem (CID 134671753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).