methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate

C9H10BrNO3 — CID 171784129

IUPACmethyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CBr)c(=O)n1C
InChIInChI=1S/C9H10BrNO3/c1-11-7(9(13)14-2)4-3-6(5-10)8(11)12/h3-4H,5H2,1-2H3
InChIKeyGWPBXIQADQWXEZ-UHFFFAOYSA-N
MW260.09 g/mol
LogP1.07
Rot. Bonds2

About methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate

methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate (PubChem CID 171784129) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate
PubChem CID171784129
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Namemethyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CBr)c(=O)n1C
InChIInChI=1S/C9H10BrNO3/c1-11-7(9(13)14-2)4-3-6(5-10)8(11)12/h3-4H,5H2,1-2H3
InChIKeyGWPBXIQADQWXEZ-UHFFFAOYSA-N
XLogP1.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate
CID 58009672
methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 162744008
methyl 1-methyl-5-methylperoxypyrrole-2-carboxylate
CID 142215940
methyl 5-ethynyl-1-methylpyrrole-2-carboxylate
CID 139401606
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate
CID 134862267
methyl 2-(bromomethyl)-5-ethoxybenzoate
CID 86723822
methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
CID 117223101
methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate
CID 21465630

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate?
The IUPAC name of methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate (CID 171784129) is methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate?
The canonical SMILES for methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate is COC(=O)c1ccc(CBr)c(=O)n1C.
What is the InChIKey of methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate?
The InChIKey is GWPBXIQADQWXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-11-7(9(13)14-2)4-3-6(5-10)8(11)12/h3-4H,5H2,1-2H3.
What are the key properties of methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate?
methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate has a molecular weight of 260.09 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate is sourced from PubChem (CID 171784129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).