methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate

C9H9Cl2NO2 — CID 20703477

IUPACmethyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(Cl)c(C)c1Cl
InChIInChI=1S/C9H9Cl2NO2/c1-4-7(10)6(9(13)14-3)5(2)12-8(4)11/h1-3H3
InChIKeyCEBTZLUHJHGPTR-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.79
Rot. Bonds1

About methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate

methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate (PubChem CID 20703477) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate
PubChem CID20703477
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Namemethyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(Cl)c(C)c1Cl
InChIInChI=1S/C9H9Cl2NO2/c1-4-7(10)6(9(13)14-3)5(2)12-8(4)11/h1-3H3
InChIKeyCEBTZLUHJHGPTR-UHFFFAOYSA-N
XLogP2.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-chloro-4-cyano-2,5-dimethylpyridine-3-carboxylate
CID 20703481
methyl 4-chloro-2,6-dimethylpyrimidine-5-carboxylate
CID 115022124
methyl 4,6-dichloro-5-methylpyrimidine-2-carboxylate
CID 58937974
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 50903563
dimethyl 3,6-dimethylpyridazine-4,5-dicarboxylate
CID 10878792
methyl 4-chloro-5,6-dimethylpyridine-3-carboxylate
CID 154578056
methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
methyl 3-chloro-2,6,7-trimethylquinoxaline-5-carboxylate
CID 59894472
methyl 4,6-dichloro-2-[(S)-methylsulfinyl]pyrimidine-5-carboxylate
CID 97114154
methyl 4-chloro-2-methylbenzo[c][2,7]naphthyridine-1-carboxylate
CID 11716181

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate (CID 20703477) is methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate is COC(=O)c1c(C)nc(Cl)c(C)c1Cl.
What is the InChIKey of methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate?
The InChIKey is CEBTZLUHJHGPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c1-4-7(10)6(9(13)14-3)5(2)12-8(4)11/h1-3H3.
What are the key properties of methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate?
methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate has a molecular weight of 234.08 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 20703477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).