methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate

C9H10ClNO3 — CID 58112585

IUPACmethyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(=O)n(C)c1Cl
InChIInChI=1S/C9H10ClNO3/c1-5-4-6(9(13)14-3)7(10)11(2)8(5)12/h4H,1-3H3
InChIKeyMBYJYCMITAODSR-UHFFFAOYSA-N
MW215.64 g/mol
LogP1.13
Rot. Bonds1

About methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate

methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate (PubChem CID 58112585) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate
PubChem CID58112585
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Namemethyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(=O)n(C)c1Cl
InChIInChI=1S/C9H10ClNO3/c1-5-4-6(9(13)14-3)7(10)11(2)8(5)12/h4H,1-3H3
InChIKeyMBYJYCMITAODSR-UHFFFAOYSA-N
XLogP1.13
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 51.13
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-1,5-dimethyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate (CID 58112585) is methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate is COC(=O)c1cc(C)c(=O)n(C)c1Cl.
What is the InChIKey of methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate?
The InChIKey is MBYJYCMITAODSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-5-4-6(9(13)14-3)7(10)11(2)8(5)12/h4H,1-3H3.
What are the key properties of methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate?
methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate has a molecular weight of 215.64 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-1,5-dimethyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 58112585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).