methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate

C9H9Br2NO2 — CID 23545489

IUPACmethyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CBr)nc(CBr)c1
InChIInChI=1S/C9H9Br2NO2/c1-14-9(13)6-2-7(4-10)12-8(3-6)5-11/h2-3H,4-5H2,1H3
InChIKeyWRCNHVLCKGQMSI-UHFFFAOYSA-N
MW322.98 g/mol
LogP2.66
Rot. Bonds3

About methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate

methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate (PubChem CID 23545489) has the molecular formula C9H9Br2NO2 and a molecular weight of 322.98 g/mol. Its IUPAC name is methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
PubChem CID23545489
Molecular FormulaC9H9Br2NO2
Molecular Weight322.98 g/mol
Exact Mass320.90
IUPAC Namemethyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CBr)nc(CBr)c1
InChIInChI=1S/C9H9Br2NO2/c1-14-9(13)6-2-7(4-10)12-8(3-6)5-11/h2-3H,4-5H2,1H3
InChIKeyWRCNHVLCKGQMSI-UHFFFAOYSA-N
XLogP2.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.98
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
CID 134670391
methyl 2-(bromomethyl)quinoline-7-carboxylate
CID 168980645
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 2-(hydroxymethyl)-6-methylpyridine-4-carboxylate;hydrate
CID 141487204
methyl 2-(methoxymethyl)-6-methylpyridine-4-carboxylate
CID 118905736
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
CID 153352095
CID 153352095
methyl 2-(cyanomethyl)-6-methylpyridine-4-carboxylate
CID 55267491
methyl 2-(2-amino-2-oxoethyl)-6-chloropyridine-4-carboxylate
CID 176894230
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
methyl 3-(bromomethyl)-4,5-difluorobenzoate
CID 146371093
methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate
CID 21083280

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate (CID 23545489) is methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate is COC(=O)c1cc(CBr)nc(CBr)c1.
What is the InChIKey of methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate?
The InChIKey is WRCNHVLCKGQMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO2/c1-14-9(13)6-2-7(4-10)12-8(3-6)5-11/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate?
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate has a molecular weight of 322.98 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate is sourced from PubChem (CID 23545489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).