dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate

C10H11NO5 — CID 46217152

IUPACdimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate
SMILESCOC(=O)C(O)(C(=O)OC)c1cccnc1
InChIInChI=1S/C10H11NO5/c1-15-8(12)10(14,9(13)16-2)7-4-3-5-11-6-7/h3-6,14H,1-2H3
InChIKeyIROQPQLJYAMTSM-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.38
Rot. Bonds3

About dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate

dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate (PubChem CID 46217152) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate
PubChem CID46217152
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Namedimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate
SMILESCOC(=O)C(O)(C(=O)OC)c1cccnc1
InChIInChI=1S/C10H11NO5/c1-15-8(12)10(14,9(13)16-2)7-4-3-5-11-6-7/h3-6,14H,1-2H3
InChIKeyIROQPQLJYAMTSM-UHFFFAOYSA-N
XLogP-0.38
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate?
The IUPAC name of dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate (CID 46217152) is dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate.
What is the SMILES notation for dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate?
The canonical SMILES for dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate is COC(=O)C(O)(C(=O)OC)c1cccnc1.
What is the InChIKey of dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate?
The InChIKey is IROQPQLJYAMTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-15-8(12)10(14,9(13)16-2)7-4-3-5-11-6-7/h3-6,14H,1-2H3.
What are the key properties of dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate?
dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate has a molecular weight of 225.20 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-2-pyridin-3-ylpropanedioate is sourced from PubChem (CID 46217152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).