methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate

C13H16BrNO3 — CID 15946195

IUPACmethyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(C2CCCCC2)c1
InChIInChI=1S/C13H16BrNO3/c1-18-13(17)9-7-11(14)12(16)15(8-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3
InChIKeyHPPKMHBIOQGBDT-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.90
Rot. Bonds2

About methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate

methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate (PubChem CID 15946195) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate
PubChem CID15946195
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(C2CCCCC2)c1
InChIInChI=1S/C13H16BrNO3/c1-18-13(17)9-7-11(14)12(16)15(8-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3
InChIKeyHPPKMHBIOQGBDT-UHFFFAOYSA-N
XLogP2.90
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate (CID 15946195) is methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(C2CCCCC2)c1.
What is the InChIKey of methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate?
The InChIKey is HPPKMHBIOQGBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-13(17)9-7-11(14)12(16)15(8-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3.
What are the key properties of methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate?
methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate has a molecular weight of 314.18 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 15946195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).