methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate

C12H14ClNO4 — CID 129071497

IUPACmethyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate
SMILESCOC(=O)CCc1nc(Cl)cc(C)c1C(=O)OC
InChIInChI=1S/C12H14ClNO4/c1-7-6-9(13)14-8(4-5-10(15)17-2)11(7)12(16)18-3/h6H,4-5H2,1-3H3
InChIKeySCKGMWFRYXRSHI-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.94
Rot. Bonds4

About methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate

methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate (PubChem CID 129071497) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate
PubChem CID129071497
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Namemethyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate
SMILESCOC(=O)CCc1nc(Cl)cc(C)c1C(=O)OC
InChIInChI=1S/C12H14ClNO4/c1-7-6-9(13)14-8(4-5-10(15)17-2)11(7)12(16)18-3/h6H,4-5H2,1-3H3
InChIKeySCKGMWFRYXRSHI-UHFFFAOYSA-N
XLogP1.94
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate (CID 129071497) is methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate is COC(=O)CCc1nc(Cl)cc(C)c1C(=O)OC.
What is the InChIKey of methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate?
The InChIKey is SCKGMWFRYXRSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7-6-9(13)14-8(4-5-10(15)17-2)11(7)12(16)18-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate?
methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate has a molecular weight of 271.70 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(3-methoxy-3-oxopropyl)-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 129071497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).