diethyl 2-bromopyridine-3,4-dicarboxylate

C11H12BrNO4 — CID 163204042

IUPACdiethyl 2-bromopyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1ccnc(Br)c1C(=O)OCC
InChIInChI=1S/C11H12BrNO4/c1-3-16-10(14)7-5-6-13-9(12)8(7)11(15)17-4-2/h5-6H,3-4H2,1-2H3
InChIKeyBQCLDIKTWLGRJH-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.20
Rot. Bonds4

About diethyl 2-bromopyridine-3,4-dicarboxylate

diethyl 2-bromopyridine-3,4-dicarboxylate (PubChem CID 163204042) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is diethyl 2-bromopyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-bromopyridine-3,4-dicarboxylate
PubChem CID163204042
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Namediethyl 2-bromopyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1ccnc(Br)c1C(=O)OCC
InChIInChI=1S/C11H12BrNO4/c1-3-16-10(14)7-5-6-13-9(12)8(7)11(15)17-4-2/h5-6H,3-4H2,1-2H3
InChIKeyBQCLDIKTWLGRJH-UHFFFAOYSA-N
XLogP2.20
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-4-methoxypyridine-3-carboxylate
CID 90167118
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
ethyl 2-bromo-4-propan-2-ylpyridine-3-carboxylate
CID 129451473
ethyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311482
diethyl 2-pyridin-2-ylpyridine-3,4-dicarboxylate;ruthenium
CID 174651960
ethyl 3-bromopyrazine-2-carboxylate
CID 91884522
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
ethyl 3-chloro-2-cyclopropylpyridine-4-carboxylate
CID 71239170
ethyl 2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 134683429
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262

Frequently Asked Questions

What is the IUPAC name of diethyl 2-bromopyridine-3,4-dicarboxylate?
The IUPAC name of diethyl 2-bromopyridine-3,4-dicarboxylate (CID 163204042) is diethyl 2-bromopyridine-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-bromopyridine-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-bromopyridine-3,4-dicarboxylate is CCOC(=O)c1ccnc(Br)c1C(=O)OCC.
What is the InChIKey of diethyl 2-bromopyridine-3,4-dicarboxylate?
The InChIKey is BQCLDIKTWLGRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-3-16-10(14)7-5-6-13-9(12)8(7)11(15)17-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 2-bromopyridine-3,4-dicarboxylate?
diethyl 2-bromopyridine-3,4-dicarboxylate has a molecular weight of 302.12 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-bromopyridine-3,4-dicarboxylate is sourced from PubChem (CID 163204042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).