methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate

C14H13ClN2O2 — CID 23462969

IUPACmethyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc(C)nc(C)c2)cnc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-8-4-10(5-9(2)17-8)11-6-12(14(18)19-3)13(15)16-7-11/h4-7H,1-3H3
InChIKeyUNOAPBGSMKKGDT-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.20
Rot. Bonds2

About methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate

methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate (PubChem CID 23462969) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate
PubChem CID23462969
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Namemethyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc(C)nc(C)c2)cnc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-8-4-10(5-9(2)17-8)11-6-12(14(18)19-3)13(15)16-7-11/h4-7H,1-3H3
InChIKeyUNOAPBGSMKKGDT-UHFFFAOYSA-N
XLogP3.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate (CID 23462969) is methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate is COC(=O)c1cc(-c2cc(C)nc(C)c2)cnc1Cl.
What is the InChIKey of methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate?
The InChIKey is UNOAPBGSMKKGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-8-4-10(5-9(2)17-8)11-6-12(14(18)19-3)13(15)16-7-11/h4-7H,1-3H3.
What are the key properties of methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate?
methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate has a molecular weight of 276.72 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 23462969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).