diethyl 2-imidazol-1-ylpropanedioate

C10H14N2O4 — CID 12742662

IUPACdiethyl 2-imidazol-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1ccnc1
InChIInChI=1S/C10H14N2O4/c1-3-15-9(13)8(10(14)16-4-2)12-6-5-11-7-12/h5-8H,3-4H2,1-2H3
InChIKeyKOUPTMJUMXNUNQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.55
Rot. Bonds5

About diethyl 2-imidazol-1-ylpropanedioate

diethyl 2-imidazol-1-ylpropanedioate (PubChem CID 12742662) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl 2-imidazol-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-imidazol-1-ylpropanedioate
PubChem CID12742662
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namediethyl 2-imidazol-1-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1ccnc1
InChIInChI=1S/C10H14N2O4/c1-3-15-9(13)8(10(14)16-4-2)12-6-5-11-7-12/h5-8H,3-4H2,1-2H3
InChIKeyKOUPTMJUMXNUNQ-UHFFFAOYSA-N
XLogP0.55
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-imidazol-1-ylpropanedioate 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

1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride
CID 174597253
ethyl 2-fluoro-2-imidazol-1-ylacetate
CID 79885931
ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate
CID 60706879
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
1-imidazol-1-ylpropyl acetate
CID 126696666
1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697
ethyl imidazol-1-yl carbonate
CID 174735954
carbonic acid;1-propan-2-ylimidazole
CID 175084414
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850
dimethyl 2-imidazol-1-ylbutanedioate
CID 10081893
N-ethoxyimidazole-1-carboxamide
CID 71385822
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766

Frequently Asked Questions

What is the IUPAC name of diethyl 2-imidazol-1-ylpropanedioate?
The IUPAC name of diethyl 2-imidazol-1-ylpropanedioate (CID 12742662) is diethyl 2-imidazol-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-imidazol-1-ylpropanedioate?
The canonical SMILES for diethyl 2-imidazol-1-ylpropanedioate is CCOC(=O)C(C(=O)OCC)n1ccnc1.
What is the InChIKey of diethyl 2-imidazol-1-ylpropanedioate?
The InChIKey is KOUPTMJUMXNUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-15-9(13)8(10(14)16-4-2)12-6-5-11-7-12/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl 2-imidazol-1-ylpropanedioate?
diethyl 2-imidazol-1-ylpropanedioate has a molecular weight of 226.23 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-imidazol-1-ylpropanedioate is sourced from PubChem (CID 12742662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).