methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate

C14H12BrNO3 — CID 126648415

IUPACmethyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C14H12BrNO3/c1-19-14(18)12-7-11(15)9-16(13(12)17)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyRVQKGAXDNWQUHD-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.45
Rot. Bonds3

About methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate

methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate (PubChem CID 126648415) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
PubChem CID126648415
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Namemethyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C14H12BrNO3/c1-19-14(18)12-7-11(15)9-16(13(12)17)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyRVQKGAXDNWQUHD-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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Related Compounds

methyl 5-bromo-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carboxylate
CID 69345221
1-benzyl-5-bromo-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 165416864
methyl 5-bromo-1-butyl-2-oxopyridine-3-carboxylate
CID 165416851
methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate
CID 165416862
methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate
CID 59353846
3-amino-1-benzyl-5-bromopyridin-2-one
CID 90251201
methyl 5-bromo-2-oxo-1-(3-trimethylsilylprop-2-ynyl)pyridine-3-carboxylate
CID 170948677
1-benzyl-5-bromo-2-oxopyridine-3-carbonitrile
CID 130561396
5-bromo-2-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
CID 165416856
methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate
CID 67104927
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
methyl 5-chloro-2-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxylate
CID 59362505

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate (CID 126648415) is methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)cn(Cc2ccccc2)c1=O.
What is the InChIKey of methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate?
The InChIKey is RVQKGAXDNWQUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-19-14(18)12-7-11(15)9-16(13(12)17)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate?
methyl 1-benzyl-5-bromo-2-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-benzyl-5-bromo-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 126648415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).