methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate

C8H6Br2ClNO2 — CID 172624720

IUPACmethyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(Cl)c1CBr
InChIInChI=1S/C8H6Br2ClNO2/c1-14-8(13)4-2-6(10)12-7(11)5(4)3-9/h2H,3H2,1H3
InChIKeyOCRMNUKNMBJZQT-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.18
Rot. Bonds2

About methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate

methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate (PubChem CID 172624720) has the molecular formula C8H6Br2ClNO2 and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate
PubChem CID172624720
Molecular FormulaC8H6Br2ClNO2
Molecular Weight343.40 g/mol
Exact Mass340.85
IUPAC Namemethyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(Cl)c1CBr
InChIInChI=1S/C8H6Br2ClNO2/c1-14-8(13)4-2-6(10)12-7(11)5(4)3-9/h2H,3H2,1H3
InChIKeyOCRMNUKNMBJZQT-UHFFFAOYSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
CID 46899908
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 2-bromo-3-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
CID 130070389
methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate
CID 21083280
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 3-(bromomethyl)-2-(difluoromethyl)-6-fluoropyridine-4-carboxylate
CID 130082005
methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
CID 171024307
methyl 2-amino-5-bromo-6-chloropyridine-3-carboxylate
CID 131521858
ethyl 6-bromo-2-chloro-3-(dimethoxymethyl)pyridine-4-carboxylate
CID 175975420
methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662859
methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130075354

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate?
The IUPAC name of methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate (CID 172624720) is methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate?
The canonical SMILES for methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate is COC(=O)c1cc(Br)nc(Cl)c1CBr.
What is the InChIKey of methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate?
The InChIKey is OCRMNUKNMBJZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2ClNO2/c1-14-8(13)4-2-6(10)12-7(11)5(4)3-9/h2H,3H2,1H3.
What are the key properties of methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate?
methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-(bromomethyl)-2-chloropyridine-4-carboxylate is sourced from PubChem (CID 172624720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).