methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate

C14H11Br2ClN2O5 — CID 158754543

IUPACmethyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1ccc(Br)c(Cl)n1.COC(=O)c1ccc(Br)c[n+]1[O-]
InChIInChI=1S/C7H5BrClNO2.C7H6BrNO3/c1-12-7(11)5-3-2-4(8)6(9)10-5;1-12-7(10)6-3-2-5(8)4-9(6)11/h2-3H,1H3;2-4H,1H3
InChIKeyINWZDYWFFSLQJO-UHFFFAOYSA-N
MW482.51 g/mol
LogP3.15
Rot. Bonds2

About methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate

methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 158754543) has the molecular formula C14H11Br2ClN2O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate
PubChem CID158754543
Molecular FormulaC14H11Br2ClN2O5
Molecular Weight482.51 g/mol
Exact Mass479.87
IUPAC Namemethyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1ccc(Br)c(Cl)n1.COC(=O)c1ccc(Br)c[n+]1[O-]
InChIInChI=1S/C7H5BrClNO2.C7H6BrNO3/c1-12-7(11)5-3-2-4(8)6(9)10-5;1-12-7(10)6-3-2-5(8)4-9(6)11/h2-3H,1H3;2-4H,1H3
InChIKeyINWZDYWFFSLQJO-UHFFFAOYSA-N
XLogP3.15
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-bromopyridine-2-carboxylate
CID 7016458
Ethyl 5-bromopicolinate
CID 12686158
Methyl 4-bromopicolinate
CID 12828947
Methyl 4-Chloropicolinate
CID 820890
Methyl 3-bromo-2-pyridinecarboxylate
CID 12828946
4-Chloropyridine-2-carboxylic acid ethyl ester
CID 13015359
tert-Butyl 5-bromopyridine-2-carboxylate
CID 24997839
Methyl 5-bromo-6-chloropicolinate
CID 46311197
Methyl 3-bromo-5-chloropyridine-2-carboxylate
CID 46311198
Methyl 5-bromo-3-chloropyridine-2-carboxylate
CID 46311201
Methyl 5-bromo-4-chloropyridine-2-carboxylate
CID 117759841
Methyl 5-chloropyridine-2-carboxylate hydrochloride
CID 73554700

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate (CID 158754543) is methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate is COC(=O)c1ccc(Br)c(Cl)n1.COC(=O)c1ccc(Br)c[n+]1[O-].
What is the InChIKey of methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is INWZDYWFFSLQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO2.C7H6BrNO3/c1-12-7(11)5-3-2-4(8)6(9)10-5;1-12-7(10)6-3-2-5(8)4-9(6)11/h2-3H,1H3;2-4H,1H3.
What are the key properties of methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate?
methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 482.51 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 158754543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).