methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate

C16H15Br2NO3 — CID 123845992

IUPACmethyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(CBr)[nH]c(=O)c(Br)c1CCc1ccccc1
InChIInChI=1S/C16H15Br2NO3/c1-22-16(21)13-11(8-7-10-5-3-2-4-6-10)14(18)15(20)19-12(13)9-17/h2-6H,7-9H2,1H3,(H,19,20)
InChIKeyBHONYQCZHKWFLR-UHFFFAOYSA-N
MW429.11 g/mol
LogP3.60
Rot. Bonds5

About methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate

methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate (PubChem CID 123845992) has the molecular formula C16H15Br2NO3 and a molecular weight of 429.11 g/mol. Its IUPAC name is methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate
PubChem CID123845992
Molecular FormulaC16H15Br2NO3
Molecular Weight429.11 g/mol
Exact Mass426.94
IUPAC Namemethyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(CBr)[nH]c(=O)c(Br)c1CCc1ccccc1
InChIInChI=1S/C16H15Br2NO3/c1-22-16(21)13-11(8-7-10-5-3-2-4-6-10)14(18)15(20)19-12(13)9-17/h2-6H,7-9H2,1H3,(H,19,20)
InChIKeyBHONYQCZHKWFLR-UHFFFAOYSA-N
XLogP3.60
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.11
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate (CID 123845992) is methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate is COC(=O)c1c(CBr)[nH]c(=O)c(Br)c1CCc1ccccc1.
What is the InChIKey of methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The InChIKey is BHONYQCZHKWFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO3/c1-22-16(21)13-11(8-7-10-5-3-2-4-6-10)14(18)15(20)19-12(13)9-17/h2-6H,7-9H2,1H3,(H,19,20).
What are the key properties of methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate?
methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate has a molecular weight of 429.11 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(bromomethyl)-6-oxo-4-(2-phenylethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 123845992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).