ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate

C8H12N4O4 — CID 654665

IUPACethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C8H12N4O4/c1-2-16-4(13)3-12-6-5(10-8(12)15)9-7(14)11-6/h5-6H,2-3H2,1H3,(H,10,15)(H2,9,11,14)
InChIKeyPFMXTUFEXPOPKQ-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.46
Rot. Bonds3

About ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate

ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate (PubChem CID 654665) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
PubChem CID654665
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Nameethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C8H12N4O4/c1-2-16-4(13)3-12-6-5(10-8(12)15)9-7(14)11-6/h5-6H,2-3H2,1H3,(H,10,15)(H2,9,11,14)
InChIKeyPFMXTUFEXPOPKQ-UHFFFAOYSA-N
XLogP-1.46
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate?
The IUPAC name of ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate (CID 654665) is ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate is CCOC(=O)CN1C(=O)NC2NC(=O)NC21.
What is the InChIKey of ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate?
The InChIKey is PFMXTUFEXPOPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-2-16-4(13)3-12-6-5(10-8(12)15)9-7(14)11-6/h5-6H,2-3H2,1H3,(H,10,15)(H2,9,11,14).
What are the key properties of ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate?
ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate has a molecular weight of 228.21 g/mol, XLogP of -1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate is sourced from PubChem (CID 654665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).