2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate

C15H14Cl2N2O4 — CID 159563322

IUPAC2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)cnc1Cl.Cc1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C8H8ClNO2.C7H6ClNO2/c1-5-3-6(8(11)12-2)7(9)10-4-5;1-4-2-5(7(10)11)6(8)9-3-4/h3-4H,1-2H3;2-3H,1H3,(H,10,11)
InChIKeyMGWXHHAKKSXQTD-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.57
Rot. Bonds2

About 2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate

2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate (PubChem CID 159563322) has the molecular formula C15H14Cl2N2O4 and a molecular weight of 357.19 g/mol. Its IUPAC name is 2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate
PubChem CID159563322
Molecular FormulaC15H14Cl2N2O4
Molecular Weight357.19 g/mol
Exact Mass356.03
IUPAC Name2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)cnc1Cl.Cc1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C8H8ClNO2.C7H6ClNO2/c1-5-3-6(8(11)12-2)7(9)10-4-5;1-4-2-5(7(10)11)6(8)9-3-4/h3-4H,1-2H3;2-3H,1H3,(H,10,11)
InChIKeyMGWXHHAKKSXQTD-UHFFFAOYSA-N
XLogP3.57
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-(5-methyl-3-pyridinyl)pyridine-3-carboxylate
CID 58539034
methyl 2-methoxy-5-methylpyridine-3-carboxylate
CID 22678367
6-chloro-5-methoxycarbonylpyridine-3-sulfinic acid
CID 165449291
3-(6-chloro-5-methoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460837
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
methyl 2,6-dichloro-5-methylpyridine-3-carboxylate
CID 14364375
2-chloro-5-(3-methylphenyl)pyridine-3-carboxylic acid
CID 53222523
4-(5-chloro-2-methoxycarbonylphenyl)-6-methylpyridine-3-carboxylic acid
CID 166163521
methyl 2-chloro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 87395859
2-chloro-5-(4-methoxy-3-methylphenyl)pyridine-3-carboxylic acid
CID 53223255
5-methoxycarbonyl-2,6-dimethylpyridine-3-carboxylic acid
CID 68669960
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate
CID 167586917

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate?
The IUPAC name of 2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate (CID 159563322) is 2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate.
What is the SMILES notation for 2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate?
The canonical SMILES for 2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate is COC(=O)c1cc(C)cnc1Cl.Cc1cnc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate?
The InChIKey is MGWXHHAKKSXQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2.C7H6ClNO2/c1-5-3-6(8(11)12-2)7(9)10-4-5;1-4-2-5(7(10)11)6(8)9-3-4/h3-4H,1-2H3;2-3H,1H3,(H,10,11).
What are the key properties of 2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate?
2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate has a molecular weight of 357.19 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 159563322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).