methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate

C13H18BrN2O4+ — CID 6956750

IUPACmethyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CC[NH+]2CCOCC2)c1
InChIInChI=1S/C13H17BrN2O4/c1-19-13(18)10-8-11(14)12(17)16(9-10)3-2-15-4-6-20-7-5-15/h8-9H,2-7H2,1H3/p+1
InChIKeyPLNFZVGJBMUUJA-UHFFFAOYSA-O
MW346.20 g/mol
LogP-0.69
Rot. Bonds4

About methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate

methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate (PubChem CID 6956750) has the molecular formula C13H18BrN2O4+ and a molecular weight of 346.20 g/mol. Its IUPAC name is methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate
PubChem CID6956750
Molecular FormulaC13H18BrN2O4+
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Namemethyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CC[NH+]2CCOCC2)c1
InChIInChI=1S/C13H17BrN2O4/c1-19-13(18)10-8-11(14)12(17)16(9-10)3-2-15-4-6-20-7-5-15/h8-9H,2-7H2,1H3/p+1
InChIKeyPLNFZVGJBMUUJA-UHFFFAOYSA-O
XLogP-0.69
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate (CID 6956750) is methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(CC[NH+]2CCOCC2)c1.
What is the InChIKey of methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate?
The InChIKey is PLNFZVGJBMUUJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17BrN2O4/c1-19-13(18)10-8-11(14)12(17)16(9-10)3-2-15-4-6-20-7-5-15/h8-9H,2-7H2,1H3/p+1.
What are the key properties of methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate?
methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate has a molecular weight of 346.20 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-(2-morpholin-4-ium-4-ylethyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 6956750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).