diethyl 2-(5-methylpyridazin-3-yl)propanedioate

C12H16N2O4 — CID 106550854

IUPACdiethyl 2-(5-methylpyridazin-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(C)cnn1
InChIInChI=1S/C12H16N2O4/c1-4-17-11(15)10(12(16)18-5-2)9-6-8(3)7-13-14-9/h6-7,10H,4-5H2,1-3H3
InChIKeyQBDPZTUOJQKDSE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.99
Rot. Bonds5

About diethyl 2-(5-methylpyridazin-3-yl)propanedioate

diethyl 2-(5-methylpyridazin-3-yl)propanedioate (PubChem CID 106550854) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is diethyl 2-(5-methylpyridazin-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-methylpyridazin-3-yl)propanedioate
PubChem CID106550854
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namediethyl 2-(5-methylpyridazin-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(C)cnn1
InChIInChI=1S/C12H16N2O4/c1-4-17-11(15)10(12(16)18-5-2)9-6-8(3)7-13-14-9/h6-7,10H,4-5H2,1-3H3
InChIKeyQBDPZTUOJQKDSE-UHFFFAOYSA-N
XLogP0.99
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methylpyridazine-3-carboxylate
CID 150390069
5-methylpyridazine-3-carboxamide
CID 68633720
diethyl 2-(2,6-dimethyl-4-pyridinyl)propanedioate
CID 175006803
diethyl 2-[6-(trifluoromethyl)pyridazin-3-yl]propanedioate
CID 104573473
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243
ethyl 2-amino-2-pyridazin-3-ylacetate
CID 22062849
diethyl 2-(6-chloro-2-pyridinyl)propanedioate
CID 121003668
2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate
CID 167706434
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
2-methylpropyl N-(5-methylpyridazin-3-yl)carbamate
CID 178059117
diethyl 2-(3-propyltriazol-4-yl)propanedioate
CID 114690044
ethyl 5-aminopyridazine-3-carboxylate
CID 58897536

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-methylpyridazin-3-yl)propanedioate?
The IUPAC name of diethyl 2-(5-methylpyridazin-3-yl)propanedioate (CID 106550854) is diethyl 2-(5-methylpyridazin-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-methylpyridazin-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-methylpyridazin-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(C)cnn1.
What is the InChIKey of diethyl 2-(5-methylpyridazin-3-yl)propanedioate?
The InChIKey is QBDPZTUOJQKDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-17-11(15)10(12(16)18-5-2)9-6-8(3)7-13-14-9/h6-7,10H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(5-methylpyridazin-3-yl)propanedioate?
diethyl 2-(5-methylpyridazin-3-yl)propanedioate has a molecular weight of 252.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-methylpyridazin-3-yl)propanedioate is sourced from PubChem (CID 106550854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).