diethyl 4-amino-1H-imidazole-2,5-dicarboxylate

C9H13N3O4 — CID 660541

IUPACdiethyl 4-amino-1H-imidazole-2,5-dicarboxylate
SMILESCCOC(=O)c1nc(N)c(C(=O)OCC)[nH]1
InChIInChI=1S/C9H13N3O4/c1-3-15-8(13)5-6(10)12-7(11-5)9(14)16-4-2/h3-4,10H2,1-2H3,(H,11,12)
InChIKeyQWCGZDVIVAHGRP-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.35
Rot. Bonds4

About diethyl 4-amino-1H-imidazole-2,5-dicarboxylate

diethyl 4-amino-1H-imidazole-2,5-dicarboxylate (PubChem CID 660541) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is diethyl 4-amino-1H-imidazole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-amino-1H-imidazole-2,5-dicarboxylate
PubChem CID660541
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Namediethyl 4-amino-1H-imidazole-2,5-dicarboxylate
SMILESCCOC(=O)c1nc(N)c(C(=O)OCC)[nH]1
InChIInChI=1S/C9H13N3O4/c1-3-15-8(13)5-6(10)12-7(11-5)9(14)16-4-2/h3-4,10H2,1-2H3,(H,11,12)
InChIKeyQWCGZDVIVAHGRP-UHFFFAOYSA-N
XLogP0.35
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-amino-1H-imidazole-2,5-dicarboxylate?
The IUPAC name of diethyl 4-amino-1H-imidazole-2,5-dicarboxylate (CID 660541) is diethyl 4-amino-1H-imidazole-2,5-dicarboxylate.
What is the SMILES notation for diethyl 4-amino-1H-imidazole-2,5-dicarboxylate?
The canonical SMILES for diethyl 4-amino-1H-imidazole-2,5-dicarboxylate is CCOC(=O)c1nc(N)c(C(=O)OCC)[nH]1.
What is the InChIKey of diethyl 4-amino-1H-imidazole-2,5-dicarboxylate?
The InChIKey is QWCGZDVIVAHGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-3-15-8(13)5-6(10)12-7(11-5)9(14)16-4-2/h3-4,10H2,1-2H3,(H,11,12).
What are the key properties of diethyl 4-amino-1H-imidazole-2,5-dicarboxylate?
diethyl 4-amino-1H-imidazole-2,5-dicarboxylate has a molecular weight of 227.22 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-amino-1H-imidazole-2,5-dicarboxylate is sourced from PubChem (CID 660541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).