methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate

C24H25Cl2N3O7 — CID 159986467

IUPACmethyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c(C)cn1.COC(=O)c1ccc(C)c(Cl)n1.COC(=O)c1ccc(C)c[n+]1[O-]
InChIInChI=1S/2C8H8ClNO2.C8H9NO3/c1-5-4-10-7(3-6(5)9)8(11)12-2;1-5-3-4-6(8(11)12-2)10-7(5)9;1-6-3-4-7(8(10)12-2)9(11)5-6/h2*3-4H,1-2H3;3-5H,1-2H3
InChIKeyOGJZHJOJNRUWAJ-UHFFFAOYSA-N
MW538.38 g/mol
LogP4.08
Rot. Bonds3

About methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate

methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 159986467) has the molecular formula C24H25Cl2N3O7 and a molecular weight of 538.38 g/mol. Its IUPAC name is methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate
PubChem CID159986467
Molecular FormulaC24H25Cl2N3O7
Molecular Weight538.38 g/mol
Exact Mass537.11
IUPAC Namemethyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c(C)cn1.COC(=O)c1ccc(C)c(Cl)n1.COC(=O)c1ccc(C)c[n+]1[O-]
InChIInChI=1S/2C8H8ClNO2.C8H9NO3/c1-5-4-10-7(3-6(5)9)8(11)12-2;1-5-3-4-6(8(11)12-2)10-7(5)9;1-6-3-4-7(8(10)12-2)9(11)5-6/h2*3-4H,1-2H3;3-5H,1-2H3
InChIKeyOGJZHJOJNRUWAJ-UHFFFAOYSA-N
XLogP4.08
TPSA131.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Ethyl 5-[(morpholin-4-yl)methyl]pyridine-2-carboxylate
CID 91647651
Methyl 4-chloro-5-methylpyridine-2-carboxylate
CID 54772420
Methyl 4-chloro-3-methylpyridine-2-carboxylate
CID 55277249
Penicolinate A
CID 71521891
Penicolinate C
CID 71521893
Methyl 4-chloro-5-(trifluoromethyl)picolinate
CID 129958326
Tert-butyl 4-chloro-5-methylpyridine-2-carboxylate
CID 167720927
3-(5-Ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate
CID 2822331
Methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)pyridin-3-yl]pyridine-4-carboxylate;hydrochloride
CID 87129249
Methyl 5-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]pyridine-2-carboxylate
CID 118008092
Ethyl 4-chloro-5-(difluoromethyl)picolinate
CID 118663122

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate (CID 159986467) is methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate is COC(=O)c1cc(Cl)c(C)cn1.COC(=O)c1ccc(C)c(Cl)n1.COC(=O)c1ccc(C)c[n+]1[O-].
What is the InChIKey of methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is OGJZHJOJNRUWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8ClNO2.C8H9NO3/c1-5-4-10-7(3-6(5)9)8(11)12-2;1-5-3-4-6(8(11)12-2)10-7(5)9;1-6-3-4-7(8(10)12-2)9(11)5-6/h2*3-4H,1-2H3;3-5H,1-2H3.
What are the key properties of methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate?
methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 538.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-methylpyridine-2-carboxylate;methyl 6-chloro-5-methylpyridine-2-carboxylate;methyl 5-methyl-1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 159986467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).