3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid

C16H14BrNO6 — CID 69001184

IUPAC3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid
SMILESCCOC(=O)c1c(Br)c(C(=O)O)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C16H14BrNO6/c1-2-23-16(22)10-11(17)12(15(20)21)18-14(19)13(10)24-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyHBVQJPKEJMJOFX-UHFFFAOYSA-N
MW396.19 g/mol
LogP2.59
Rot. Bonds6

About 3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid

3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid (PubChem CID 69001184) has the molecular formula C16H14BrNO6 and a molecular weight of 396.19 g/mol. Its IUPAC name is 3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid
PubChem CID69001184
Molecular FormulaC16H14BrNO6
Molecular Weight396.19 g/mol
Exact Mass395.00
IUPAC Name3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid
SMILESCCOC(=O)c1c(Br)c(C(=O)O)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C16H14BrNO6/c1-2-23-16(22)10-11(17)12(15(20)21)18-14(19)13(10)24-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyHBVQJPKEJMJOFX-UHFFFAOYSA-N
XLogP2.59
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
diethyl 4-oxo-3-phenylmethoxy-1H-pyridine-2,5-dicarboxylate
CID 129086322
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250389
ethyl 2-chloro-5-[(Z)-2-ethoxyethenyl]-6-methyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250461

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid?
The IUPAC name of 3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid (CID 69001184) is 3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid is CCOC(=O)c1c(Br)c(C(=O)O)[nH]c(=O)c1OCc1ccccc1.
What is the InChIKey of 3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid?
The InChIKey is HBVQJPKEJMJOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO6/c1-2-23-16(22)10-11(17)12(15(20)21)18-14(19)13(10)24-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid?
3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid has a molecular weight of 396.19 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 69001184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).