2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate

C14H13Cl3N2O2 — CID 157428941

IUPAC2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C)cc1Cl.Cc1cnc(Cl)c(Cl)c1
InChIInChI=1S/C8H8ClNO2.C6H5Cl2N/c1-5-3-6(9)7(10-4-5)8(11)12-2;1-4-2-5(7)6(8)9-3-4/h3-4H,1-2H3;2-3H,1H3
InChIKeyBQHJRIBCAXLEMD-UHFFFAOYSA-N
MW347.63 g/mol
LogP4.53
Rot. Bonds1

About 2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate

2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate (PubChem CID 157428941) has the molecular formula C14H13Cl3N2O2 and a molecular weight of 347.63 g/mol. Its IUPAC name is 2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate
PubChem CID157428941
Molecular FormulaC14H13Cl3N2O2
Molecular Weight347.63 g/mol
Exact Mass346.00
IUPAC Name2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C)cc1Cl.Cc1cnc(Cl)c(Cl)c1
InChIInChI=1S/C8H8ClNO2.C6H5Cl2N/c1-5-3-6(9)7(10-4-5)8(11)12-2;1-4-2-5(7)6(8)9-3-4/h3-4H,1-2H3;2-3H,1H3
InChIKeyBQHJRIBCAXLEMD-UHFFFAOYSA-N
XLogP4.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-Dichlorophenyl)methyl pyridine-2-carboxylate
CID 943516
Methyl 4-Chloropicolinate
CID 820890
Methyl 3-chloropyridine-2-carboxylate
CID 15324396
Ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 22013558
3,5-Dichloro-pyridine-2-carboxylic acid methyl ester
CID 225523
3,4-Dichlorobenzyl picolinate
CID 2214216
Methyl 5-methylpicolinate
CID 268759
Methyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 2780664
4-Chloropyridine-2-carboxylic acid ethyl ester
CID 13015359
Methyl 4-chloropyridine-2-carboxylate--hydrogen chloride (1/1)
CID 16655470
Methyl 5-chloro-3-methylpyridine-2-carboxylate
CID 45480330
Methyl 5-chloro-3-fluoropyridine-2-carboxylate
CID 46311239

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate?
The IUPAC name of 2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate (CID 157428941) is 2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate.
What is the SMILES notation for 2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate?
The canonical SMILES for 2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate is COC(=O)c1ncc(C)cc1Cl.Cc1cnc(Cl)c(Cl)c1.
What is the InChIKey of 2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate?
The InChIKey is BQHJRIBCAXLEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2.C6H5Cl2N/c1-5-3-6(9)7(10-4-5)8(11)12-2;1-4-2-5(7)6(8)9-3-4/h3-4H,1-2H3;2-3H,1H3.
What are the key properties of 2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate?
2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate has a molecular weight of 347.63 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5-methylpyridine;methyl 3-chloro-5-methylpyridine-2-carboxylate is sourced from PubChem (CID 157428941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).