ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate

C18H18Br2Cl2N2O6 — CID 159707151

IUPACethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c(Cl)c(CO)n1.CCOC(=O)c1nc(CO)cc(Br)c1Cl
InChIInChI=1S/2C9H9BrClNO3/c1-2-15-9(14)6-3-5(10)8(11)7(4-13)12-6;1-2-15-9(14)8-7(11)6(10)3-5(4-13)12-8/h2*3,13H,2,4H2,1H3
InChIKeyMYIXQHVQXDCBCO-UHFFFAOYSA-N
MW589.06 g/mol
LogP4.33
Rot. Bonds6

About ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate

ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate (PubChem CID 159707151) has the molecular formula C18H18Br2Cl2N2O6 and a molecular weight of 589.06 g/mol. Its IUPAC name is ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate
PubChem CID159707151
Molecular FormulaC18H18Br2Cl2N2O6
Molecular Weight589.06 g/mol
Exact Mass585.89
IUPAC Nameethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c(Cl)c(CO)n1.CCOC(=O)c1nc(CO)cc(Br)c1Cl
InChIInChI=1S/2C9H9BrClNO3/c1-2-15-9(14)6-3-5(10)8(11)7(4-13)12-6;1-2-15-9(14)8-7(11)6(10)3-5(4-13)12-8/h2*3,13H,2,4H2,1H3
InChIKeyMYIXQHVQXDCBCO-UHFFFAOYSA-N
XLogP4.33
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.06
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 4-chloro-6-(hydroxymethyl)pyridine-2-carboxylate
CID 14083517
4-Bromo-6-(methoxycarbonyl)pyridine-2-carboxylic acid
CID 46941456
Diethyl 4-bromopyridine-2,6-dicarboxylate
CID 13794409
4-Chloro-6-(methoxycarbonyl)pyridine-2-carboxylic acid
CID 45789198
Methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate;6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 160925226
Dipropyl 4-bromopyridine-2,6-dicarboxylate
CID 102532090
Tetramethyl 4,4'-(1,4-phenylene)bis(pyridine-2,6-dicarboxylate)
CID 139147933
Methyl 4-bromo-5-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 130108341
Methyl 4-bromo-3-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 130108344
Ethyl 5-bromo-4-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134673585
Ethyl 4-bromo-5-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134675388
Ethyl 3-bromo-4-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134686068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate (CID 159707151) is ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate is CCOC(=O)c1cc(Br)c(Cl)c(CO)n1.CCOC(=O)c1nc(CO)cc(Br)c1Cl.
What is the InChIKey of ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate?
The InChIKey is MYIXQHVQXDCBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9BrClNO3/c1-2-15-9(14)6-3-5(10)8(11)7(4-13)12-6;1-2-15-9(14)8-7(11)6(10)3-5(4-13)12-8/h2*3,13H,2,4H2,1H3.
What are the key properties of ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate?
ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate has a molecular weight of 589.06 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 159707151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).