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

C7H10N4O4 — CID 5021034

IUPACmethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
SMILESCOC(=O)CN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C7H10N4O4/c1-15-3(12)2-11-5-4(9-7(11)14)8-6(13)10-5/h4-5H,2H2,1H3,(H,9,14)(H2,8,10,13)
InChIKeyGKLBJICWHUUTOM-UHFFFAOYSA-N
MW214.18 g/mol
LogP-1.85
Rot. Bonds2

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

methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate (PubChem CID 5021034) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
PubChem CID5021034
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Namemethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate
SMILESCOC(=O)CN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C7H10N4O4/c1-15-3(12)2-11-5-4(9-7(11)14)8-6(13)10-5/h4-5H,2H2,1H3,(H,9,14)(H2,8,10,13)
InChIKeyGKLBJICWHUUTOM-UHFFFAOYSA-N
XLogP-1.85
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate?
The IUPAC name of methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate (CID 5021034) is methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate?
The canonical SMILES for methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate is COC(=O)CN1C(=O)NC2NC(=O)NC21.
What is the InChIKey of methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate?
The InChIKey is GKLBJICWHUUTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O4/c1-15-3(12)2-11-5-4(9-7(11)14)8-6(13)10-5/h4-5H,2H2,1H3,(H,9,14)(H2,8,10,13).
What are the key properties of methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate?
methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate has a molecular weight of 214.18 g/mol, XLogP of -1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetate is sourced from PubChem (CID 5021034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).