ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate

C12H15BrN2O3 — CID 22067663

IUPACethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(N(C)C)cc(C(=O)CBr)n1
InChIInChI=1S/C12H15BrN2O3/c1-4-18-12(17)10-6-8(15(2)3)5-9(14-10)11(16)7-13/h5-6H,4,7H2,1-3H3
InChIKeyARBMCJDCIPERRE-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.90
Rot. Bonds5

About ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate

ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate (PubChem CID 22067663) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate
PubChem CID22067663
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Nameethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(N(C)C)cc(C(=O)CBr)n1
InChIInChI=1S/C12H15BrN2O3/c1-4-18-12(17)10-6-8(15(2)3)5-9(14-10)11(16)7-13/h5-6H,4,7H2,1-3H3
InChIKeyARBMCJDCIPERRE-UHFFFAOYSA-N
XLogP1.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
diethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 46708188
ethyl 6-(dimethylamino)pyrazine-2-carboxylate
CID 23273864
ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
ethyl 2-chloro-6-methylpyrimidine-4-carboxylate
CID 2736385
diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate
CID 102149888
ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097887
ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate
CID 117272850
ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 69277954
ethyl 4,5-diethylpyridine-2-carboxylate
CID 144863109
ethyl 5-(bromomethyl)-4-chloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134662410
ethyl 6-(dimethylamino)quinoline-3-carboxylate
CID 150996261

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate (CID 22067663) is ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate is CCOC(=O)c1cc(N(C)C)cc(C(=O)CBr)n1.
What is the InChIKey of ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate?
The InChIKey is ARBMCJDCIPERRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-4-18-12(17)10-6-8(15(2)3)5-9(14-10)11(16)7-13/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate?
ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate has a molecular weight of 315.17 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-bromoacetyl)-4-(dimethylamino)pyridine-2-carboxylate is sourced from PubChem (CID 22067663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).