ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate

C18H21ClN2O5 — CID 158952249

IUPACethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)c(C)c1.CCOC(=O)c1cnc(Cl)c(C)c1
InChIInChI=1S/C9H10ClNO2.C9H11NO3/c1-3-13-9(12)7-4-6(2)8(10)11-5-7;1-3-13-9(12)7-4-6(2)8(11)10-5-7/h4-5H,3H2,1-2H3;4-5H,3H2,1-2H3,(H,10,11)
InChIKeyJLOPKDIOELLZOM-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.08
Rot. Bonds4

About ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate

ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 158952249) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID158952249
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Nameethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(=O)c(C)c1.CCOC(=O)c1cnc(Cl)c(C)c1
InChIInChI=1S/C9H10ClNO2.C9H11NO3/c1-3-13-9(12)7-4-6(2)8(10)11-5-7;1-3-13-9(12)7-4-6(2)8(11)10-5-7/h4-5H,3H2,1-2H3;4-5H,3H2,1-2H3,(H,10,11)
InChIKeyJLOPKDIOELLZOM-UHFFFAOYSA-N
XLogP3.08
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
ethane;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 170617619
ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate
CID 72537730
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl 5-acetyl-1H-pyrrole-3-carboxylate
CID 58465732
ethyl 5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1H-pyrrole-3-carboxylate
CID 141373422
ethyl 5-chloro-4-methylpyridine-2-carboxylate
CID 13481444
ethyl 5,8-dioxoquinoline-3-carboxylate
CID 11053454
ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
CID 174521887
ethyl 1,4-dichloroisoquinoline-7-carboxylate
CID 18698389
ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8021746
[2-(ethoxycarbonylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021617

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 158952249) is ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(=O)c(C)c1.CCOC(=O)c1cnc(Cl)c(C)c1.
What is the InChIKey of ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is JLOPKDIOELLZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2.C9H11NO3/c1-3-13-9(12)7-4-6(2)8(10)11-5-7;1-3-13-9(12)7-4-6(2)8(11)10-5-7/h4-5H,3H2,1-2H3;4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate?
ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 158952249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).