methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate

C9H10N2O3 — CID 98011582

IUPACmethyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(N)nc1
InChIInChI=1S/C9H10N2O3/c1-14-9(13)4-7(12)6-2-3-8(10)11-5-6/h2-3,5H,4H2,1H3,(H2,10,11)
InChIKeySCEXIMRKOIODCZ-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.41
Rot. Bonds3

About methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate

methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate (PubChem CID 98011582) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate
PubChem CID98011582
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Namemethyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(N)nc1
InChIInChI=1S/C9H10N2O3/c1-14-9(13)4-7(12)6-2-3-8(10)11-5-6/h2-3,5H,4H2,1H3,(H2,10,11)
InChIKeySCEXIMRKOIODCZ-UHFFFAOYSA-N
XLogP0.41
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate (CID 98011582) is methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate is COC(=O)CC(=O)c1ccc(N)nc1.
What is the InChIKey of methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate?
The InChIKey is SCEXIMRKOIODCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-14-9(13)4-7(12)6-2-3-8(10)11-5-6/h2-3,5H,4H2,1H3,(H2,10,11).
What are the key properties of methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate?
methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate has a molecular weight of 194.19 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 98011582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).