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

C8H12N4O4 — CID 3411304

IUPACmethyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate
SMILESCOC(=O)CCN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C8H12N4O4/c1-16-4(13)2-3-12-6-5(10-8(12)15)9-7(14)11-6/h5-6H,2-3H2,1H3,(H,10,15)(H2,9,11,14)
InChIKeyTVWUULGTEJLJMS-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.46
Rot. Bonds3

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

methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate (PubChem CID 3411304) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate
PubChem CID3411304
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Namemethyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate
SMILESCOC(=O)CCN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C8H12N4O4/c1-16-4(13)2-3-12-6-5(10-8(12)15)9-7(14)11-6/h5-6H,2-3H2,1H3,(H,10,15)(H2,9,11,14)
InChIKeyTVWUULGTEJLJMS-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 methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate?
The IUPAC name of methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate (CID 3411304) is methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate?
The canonical SMILES for methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate is COC(=O)CCN1C(=O)NC2NC(=O)NC21.
What is the InChIKey of methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate?
The InChIKey is TVWUULGTEJLJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-16-4(13)2-3-12-6-5(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 methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate?
methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate 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 methyl 3-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)propanoate is sourced from PubChem (CID 3411304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).