methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate

C14H12BrNO3 — CID 69042411

IUPACmethyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C14H12BrNO3/c1-19-14(18)12-7-6-11(16-13(12)17)8-9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H,16,17)
InChIKeyDGOAMNVOVJTPBW-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.51
Rot. Bonds3

About methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate

methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 69042411) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate
PubChem CID69042411
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Namemethyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C14H12BrNO3/c1-19-14(18)12-7-6-11(16-13(12)17)8-9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H,16,17)
InChIKeyDGOAMNVOVJTPBW-UHFFFAOYSA-N
XLogP2.51
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate (CID 69042411) is methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1ccc(Cc2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is DGOAMNVOVJTPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-19-14(18)12-7-6-11(16-13(12)17)8-9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate?
methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 322.16 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 69042411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).