5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid

C12H14BrNO4 — CID 175543580

IUPAC5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid
SMILESCCc1nc(C(=O)O)c(C(=O)O)c(CC)c1CBr
InChIInChI=1S/C12H14BrNO4/c1-3-6-7(5-13)8(4-2)14-10(12(17)18)9(6)11(15)16/h3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMNYWUXKJIZUIHY-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.50
Rot. Bonds5

About 5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid

5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid (PubChem CID 175543580) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid
PubChem CID175543580
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid
SMILESCCc1nc(C(=O)O)c(C(=O)O)c(CC)c1CBr
InChIInChI=1S/C12H14BrNO4/c1-3-6-7(5-13)8(4-2)14-10(12(17)18)9(6)11(15)16/h3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMNYWUXKJIZUIHY-UHFFFAOYSA-N
XLogP2.50
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid?
The IUPAC name of 5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid (CID 175543580) is 5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid?
The canonical SMILES for 5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid is CCc1nc(C(=O)O)c(C(=O)O)c(CC)c1CBr.
What is the InChIKey of 5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid?
The InChIKey is MNYWUXKJIZUIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-3-6-7(5-13)8(4-2)14-10(12(17)18)9(6)11(15)16/h3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid?
5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid has a molecular weight of 316.15 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4,6-diethylpyridine-2,3-dicarboxylic acid is sourced from PubChem (CID 175543580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).