dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate

C10H12N2O5 — CID 15121375

IUPACdimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(O)c1cccnn1
InChIInChI=1S/C10H12N2O5/c1-16-9(14)7(10(15)17-2)8(13)6-4-3-5-11-12-6/h3-5,7-8,13H,1-2H3
InChIKeyMJPXZONKFJKNJE-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.53
Rot. Bonds4

About dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate

dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate (PubChem CID 15121375) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate
PubChem CID15121375
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Namedimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(O)c1cccnn1
InChIInChI=1S/C10H12N2O5/c1-16-9(14)7(10(15)17-2)8(13)6-4-3-5-11-12-6/h3-5,7-8,13H,1-2H3
InChIKeyMJPXZONKFJKNJE-UHFFFAOYSA-N
XLogP-0.53
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate 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 dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate (CID 15121375) is dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate is COC(=O)C(C(=O)OC)C(O)c1cccnn1.
What is the InChIKey of dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate?
The InChIKey is MJPXZONKFJKNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-16-9(14)7(10(15)17-2)8(13)6-4-3-5-11-12-6/h3-5,7-8,13H,1-2H3.
What are the key properties of dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate?
dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate has a molecular weight of 240.22 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[hydroxy(pyridazin-3-yl)methyl]propanedioate is sourced from PubChem (CID 15121375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).