methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate

C10H11NO3 — CID 82656616

IUPACmethyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C)ccn1
InChIInChI=1S/C10H11NO3/c1-7-3-4-11-8(5-7)9(12)6-10(13)14-2/h3-5H,6H2,1-2H3
InChIKeyIQWJFPOWDKISOR-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.14
Rot. Bonds3

About methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate

methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate (PubChem CID 82656616) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate
PubChem CID82656616
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Namemethyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc(C)ccn1
InChIInChI=1S/C10H11NO3/c1-7-3-4-11-8(5-7)9(12)6-10(13)14-2/h3-5H,6H2,1-2H3
InChIKeyIQWJFPOWDKISOR-UHFFFAOYSA-N
XLogP1.14
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate (CID 82656616) is methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate is COC(=O)CC(=O)c1cc(C)ccn1.
What is the InChIKey of methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate?
The InChIKey is IQWJFPOWDKISOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-7-3-4-11-8(5-7)9(12)6-10(13)14-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate?
methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate has a molecular weight of 193.20 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-2-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 82656616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).