methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate

C14H12BrNO3 — CID 24609467

IUPACmethyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C14H12BrNO3/c1-19-14(18)11-4-7-13(17)16(9-11)8-10-2-5-12(15)6-3-10/h2-7,9H,8H2,1H3
InChIKeyLOXAOQWGAZIQPJ-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.45
Rot. Bonds3

About methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate

methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate (PubChem CID 24609467) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate
PubChem CID24609467
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Namemethyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C14H12BrNO3/c1-19-14(18)11-4-7-13(17)16(9-11)8-10-2-5-12(15)6-3-10/h2-7,9H,8H2,1H3
InChIKeyLOXAOQWGAZIQPJ-UHFFFAOYSA-N
XLogP2.45
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate (CID 24609467) is methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(Cc2ccc(Br)cc2)c1.
What is the InChIKey of methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is LOXAOQWGAZIQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-19-14(18)11-4-7-13(17)16(9-11)8-10-2-5-12(15)6-3-10/h2-7,9H,8H2,1H3.
What are the key properties of methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate?
methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 322.16 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromophenyl)methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 24609467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).