(2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate

C13H8BrF2NO3 — CID 75476978

IUPAC(2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate
SMILESCn1c(C(=O)Oc2c(F)cc(F)cc2Br)cccc1=O
InChIInChI=1S/C13H8BrF2NO3/c1-17-10(3-2-4-11(17)18)13(19)20-12-8(14)5-7(15)6-9(12)16/h2-6H,1H3
InChIKeyLPFHHOLNMNAPGM-UHFFFAOYSA-N
MW344.11 g/mol
LogP2.65
Rot. Bonds2

About (2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate

(2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate (PubChem CID 75476978) has the molecular formula C13H8BrF2NO3 and a molecular weight of 344.11 g/mol. Its IUPAC name is (2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate.

Molecular Properties

Compound Name(2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate
PubChem CID75476978
Molecular FormulaC13H8BrF2NO3
Molecular Weight344.11 g/mol
Exact Mass342.97
IUPAC Name(2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate
SMILESCn1c(C(=O)Oc2c(F)cc(F)cc2Br)cccc1=O
InChIInChI=1S/C13H8BrF2NO3/c1-17-10(3-2-4-11(17)18)13(19)20-12-8(14)5-7(15)6-9(12)16/h2-6H,1H3
InChIKeyLPFHHOLNMNAPGM-UHFFFAOYSA-N
XLogP2.65
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate?
The IUPAC name of (2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate (CID 75476978) is (2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate.
What is the SMILES notation for (2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate?
The canonical SMILES for (2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate is Cn1c(C(=O)Oc2c(F)cc(F)cc2Br)cccc1=O.
What is the InChIKey of (2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate?
The InChIKey is LPFHHOLNMNAPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO3/c1-17-10(3-2-4-11(17)18)13(19)20-12-8(14)5-7(15)6-9(12)16/h2-6H,1H3.
What are the key properties of (2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate?
(2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate has a molecular weight of 344.11 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,6-difluorophenyl) 1-methyl-6-oxopyridine-2-carboxylate is sourced from PubChem (CID 75476978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).