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

C10H16N4O4 — CID 71154913

IUPAC2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCC12NC(=O)NC1NC(=O)N2
InChIInChI=1S/C10H16N4O4/c1-5(2)6(15)18-4-3-10-7(11-8(16)13-10)12-9(17)14-10/h5,7H,3-4H2,1-2H3,(H2,11,13,16)(H2,12,14,17)
InChIKeyYREFABSCALYSHO-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.78
Rot. Bonds4

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

2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate (PubChem CID 71154913) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate
PubChem CID71154913
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCC12NC(=O)NC1NC(=O)N2
InChIInChI=1S/C10H16N4O4/c1-5(2)6(15)18-4-3-10-7(11-8(16)13-10)12-9(17)14-10/h5,7H,3-4H2,1-2H3,(H2,11,13,16)(H2,12,14,17)
InChIKeyYREFABSCALYSHO-UHFFFAOYSA-N
XLogP-0.78
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate?
The IUPAC name of 2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate (CID 71154913) is 2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate is CC(C)C(=O)OCCC12NC(=O)NC1NC(=O)N2.
What is the InChIKey of 2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate?
The InChIKey is YREFABSCALYSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-5(2)6(15)18-4-3-10-7(11-8(16)13-10)12-9(17)14-10/h5,7H,3-4H2,1-2H3,(H2,11,13,16)(H2,12,14,17).
What are the key properties of 2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate?
2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate has a molecular weight of 256.26 g/mol, XLogP of -0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3,4,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-3a-yl)ethyl 2-methylpropanoate is sourced from PubChem (CID 71154913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).