methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate

C11H14BrNO3 — CID 660987

IUPACmethyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CC(C)C)c1
InChIInChI=1S/C11H14BrNO3/c1-7(2)5-13-6-8(11(15)16-3)4-9(12)10(13)14/h4,6-7H,5H2,1-3H3
InChIKeyDPLJCPROGIZEAF-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.05
Rot. Bonds3

About methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate

methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate (PubChem CID 660987) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate
PubChem CID660987
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Namemethyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CC(C)C)c1
InChIInChI=1S/C11H14BrNO3/c1-7(2)5-13-6-8(11(15)16-3)4-9(12)10(13)14/h4,6-7H,5H2,1-3H3
InChIKeyDPLJCPROGIZEAF-UHFFFAOYSA-N
XLogP2.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.05
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-(2-methylpropyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate (CID 660987) is methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(CC(C)C)c1.
What is the InChIKey of methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate?
The InChIKey is DPLJCPROGIZEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7(2)5-13-6-8(11(15)16-3)4-9(12)10(13)14/h4,6-7H,5H2,1-3H3.
What are the key properties of methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate?
methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate has a molecular weight of 288.14 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-(2-methylpropyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 660987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).