4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid

C9H10BrNO3 — CID 156632337

IUPAC4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid
SMILESCOc1cc(CBr)c(C(=O)O)c(C)n1
InChIInChI=1S/C9H10BrNO3/c1-5-8(9(12)13)6(4-10)3-7(11-5)14-2/h3H,4H2,1-2H3,(H,12,13)
InChIKeyKPCFINPZXHDXIL-UHFFFAOYSA-N
MW260.09 g/mol
LogP1.99
Rot. Bonds3

About 4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid

4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid (PubChem CID 156632337) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid
PubChem CID156632337
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid
SMILESCOc1cc(CBr)c(C(=O)O)c(C)n1
InChIInChI=1S/C9H10BrNO3/c1-5-8(9(12)13)6(4-10)3-7(11-5)14-2/h3H,4H2,1-2H3,(H,12,13)
InChIKeyKPCFINPZXHDXIL-UHFFFAOYSA-N
XLogP1.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.99
H-Bond Donors ≤ 51
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 4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid (CID 156632337) is 4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid is COc1cc(CBr)c(C(=O)O)c(C)n1.
What is the InChIKey of 4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid?
The InChIKey is KPCFINPZXHDXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-5-8(9(12)13)6(4-10)3-7(11-5)14-2/h3H,4H2,1-2H3,(H,12,13).
What are the key properties of 4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid?
4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid has a molecular weight of 260.09 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-methoxy-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 156632337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).