diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate

C12H14BrNO4 — CID 141448737

IUPACdiethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1cc(CBr)cnc1C(=O)OCC
InChIInChI=1S/C12H14BrNO4/c1-3-17-11(15)9-5-8(6-13)7-14-10(9)12(16)18-4-2/h5,7H,3-4,6H2,1-2H3
InChIKeyQBPWDMYAWBNTHD-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.33
Rot. Bonds5

About diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate

diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate (PubChem CID 141448737) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
PubChem CID141448737
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Namediethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1cc(CBr)cnc1C(=O)OCC
InChIInChI=1S/C12H14BrNO4/c1-3-17-11(15)9-5-8(6-13)7-14-10(9)12(16)18-4-2/h5,7H,3-4,6H2,1-2H3
InChIKeyQBPWDMYAWBNTHD-UHFFFAOYSA-N
XLogP2.33
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.33
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 5-propylpyridine-2,3-dicarboxylate
CID 14097634
ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
CID 130098245
diethyl 5-chloropyridine-2,3-dicarboxylate
CID 14097638
ethyl 3,5-diethylpyridine-2-carboxylate
CID 67884033
ethyl 2-amino-5-ethylpyridine-3-carboxylate
CID 155887465
ethyl 5-(bromomethyl)-2-hydrazinylbenzoate
CID 134648710
diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid
CID 42637769
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 2-tert-butyl-5-ethylpyridine-3-carboxylate
CID 116533791
5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid
CID 131431578

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate (CID 141448737) is diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate is CCOC(=O)c1cc(CBr)cnc1C(=O)OCC.
What is the InChIKey of diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate?
The InChIKey is QBPWDMYAWBNTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-3-17-11(15)9-5-8(6-13)7-14-10(9)12(16)18-4-2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate?
diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate has a molecular weight of 316.15 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate is sourced from PubChem (CID 141448737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).