methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate

C16H15Br2NO3 — CID 59406157

IUPACmethyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(CBr)ccc(Br)c2=O)cc1
InChIInChI=1S/C16H15Br2NO3/c1-22-16(21)12-4-2-11(3-5-12)8-9-19-13(10-17)6-7-14(18)15(19)20/h2-7H,8-10H2,1H3
InChIKeyKAHGYEXIZCRZKA-UHFFFAOYSA-N
MW429.11 g/mol
LogP3.54
Rot. Bonds5

About methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate

methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 59406157) has the molecular formula C16H15Br2NO3 and a molecular weight of 429.11 g/mol. Its IUPAC name is methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate
PubChem CID59406157
Molecular FormulaC16H15Br2NO3
Molecular Weight429.11 g/mol
Exact Mass426.94
IUPAC Namemethyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(CBr)ccc(Br)c2=O)cc1
InChIInChI=1S/C16H15Br2NO3/c1-22-16(21)12-4-2-11(3-5-12)8-9-19-13(10-17)6-7-14(18)15(19)20/h2-7H,8-10H2,1H3
InChIKeyKAHGYEXIZCRZKA-UHFFFAOYSA-N
XLogP3.54
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.11
LogP ≤ 53.54
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 4-[2-[2-(bromomethyl)-3-cyclopropyl-5-methyl-6-oxo-1-pyridinyl]ethyl]benzoate
CID 58216212
methyl 4-[2-[5-bromo-3-chloro-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
CID 59405885
3,5-dichloro-1-[2-(4-methoxycarbonylphenyl)ethyl]-6-oxopyridine-2-carboxylic acid
CID 58216255
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031
tert-butyl 4-[2-(3-bromo-2-methyl-6-oxo-1-pyridinyl)ethyl]benzoate
CID 58216241
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[2-[3-chloro-6-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-1-pyridinyl]ethyl]benzoate
CID 59405973
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate (CID 59406157) is methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate is COC(=O)c1ccc(CCn2c(CBr)ccc(Br)c2=O)cc1.
What is the InChIKey of methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate?
The InChIKey is KAHGYEXIZCRZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO3/c1-22-16(21)12-4-2-11(3-5-12)8-9-19-13(10-17)6-7-14(18)15(19)20/h2-7H,8-10H2,1H3.
What are the key properties of methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate?
methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 429.11 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 59406157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).