ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate

C18H21ClN2O5 — CID 122512403

IUPACethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(C)ccc[n+]1[O-].CCOC(=O)c1nc(Cl)ccc1C
InChIInChI=1S/C9H10ClNO2.C9H11NO3/c1-3-13-9(12)8-6(2)4-5-7(10)11-8;1-3-13-9(11)8-7(2)5-4-6-10(8)12/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3
InChIKeyXXWKKUPTEPHTGJ-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.03
Rot. Bonds4

About ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate

ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 122512403) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate
PubChem CID122512403
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Nameethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(C)ccc[n+]1[O-].CCOC(=O)c1nc(Cl)ccc1C
InChIInChI=1S/C9H10ClNO2.C9H11NO3/c1-3-13-9(12)8-6(2)4-5-7(10)11-8;1-3-13-9(11)8-7(2)5-4-6-10(8)12/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3
InChIKeyXXWKKUPTEPHTGJ-UHFFFAOYSA-N
XLogP3.03
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.03
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

2-Chloro-4-fluorobenzyl picolinate
CID 2214206
Methyl 3-methylpyridine-2-carboxylate
CID 12264487
(2,6-Dichlorophenyl)methyl pyridine-2-carboxylate
CID 943516
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2429771
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Methyl 4-Chloropicolinate
CID 820890
Ethyl 5-methylpyridine-2-carboxylate
CID 12243769
Methyl 3-chloropyridine-2-carboxylate
CID 15324396
Ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 22013558
3,4-Dichlorobenzyl picolinate
CID 2214216
ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyridine-2-carboxylate
CID 13518568

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate (CID 122512403) is ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate is CCOC(=O)c1c(C)ccc[n+]1[O-].CCOC(=O)c1nc(Cl)ccc1C.
What is the InChIKey of ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is XXWKKUPTEPHTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2.C9H11NO3/c1-3-13-9(12)8-6(2)4-5-7(10)11-8;1-3-13-9(11)8-7(2)5-4-6-10(8)12/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate?
ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-methylpyridine-2-carboxylate;ethyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 122512403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).