diethyl 2-(5-nitropyrimidin-2-yl)propanedioate

C11H13N3O6 — CID 104573499

IUPACdiethyl 2-(5-nitropyrimidin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C11H13N3O6/c1-3-19-10(15)8(11(16)20-4-2)9-12-5-7(6-13-9)14(17)18/h5-6,8H,3-4H2,1-2H3
InChIKeyUQDUYJYZTXQVSI-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.59
Rot. Bonds6

About diethyl 2-(5-nitropyrimidin-2-yl)propanedioate

diethyl 2-(5-nitropyrimidin-2-yl)propanedioate (PubChem CID 104573499) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is diethyl 2-(5-nitropyrimidin-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-nitropyrimidin-2-yl)propanedioate
PubChem CID104573499
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Namediethyl 2-(5-nitropyrimidin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C11H13N3O6/c1-3-19-10(15)8(11(16)20-4-2)9-12-5-7(6-13-9)14(17)18/h5-6,8H,3-4H2,1-2H3
InChIKeyUQDUYJYZTXQVSI-UHFFFAOYSA-N
XLogP0.59
TPSA121.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl 2-(5-nitropyrimidin-2-yl)propanedioate with MolForge

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

Launch Full Analysis

Related Compounds

diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate
CID 113442579
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl 4-(5-nitropyrimidin-2-yl)oxybenzoate
CID 65019585
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
CID 64578558
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-nitropyrimidin-2-yl)propanedioate?
The IUPAC name of diethyl 2-(5-nitropyrimidin-2-yl)propanedioate (CID 104573499) is diethyl 2-(5-nitropyrimidin-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-nitropyrimidin-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-nitropyrimidin-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ncc([N+](=O)[O-])cn1.
What is the InChIKey of diethyl 2-(5-nitropyrimidin-2-yl)propanedioate?
The InChIKey is UQDUYJYZTXQVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-3-19-10(15)8(11(16)20-4-2)9-12-5-7(6-13-9)14(17)18/h5-6,8H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(5-nitropyrimidin-2-yl)propanedioate?
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate has a molecular weight of 283.24 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-nitropyrimidin-2-yl)propanedioate is sourced from PubChem (CID 104573499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).