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

C6H8N4O4 — CID 3146910

IUPAC2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid
SMILESO=C(O)CN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13)
InChIKeyTWHIGVSBJZXTDM-UHFFFAOYSA-N
MW200.15 g/mol
LogP-1.94
Rot. Bonds2

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

2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid (PubChem CID 3146910) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid
PubChem CID3146910
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid
SMILESO=C(O)CN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13)
InChIKeyTWHIGVSBJZXTDM-UHFFFAOYSA-N
XLogP-1.94
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid?
The IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid (CID 3146910) is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid?
The canonical SMILES for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid is O=C(O)CN1C(=O)NC2NC(=O)NC21.
What is the InChIKey of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid?
The InChIKey is TWHIGVSBJZXTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13).
What are the key properties of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid?
2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid has a molecular weight of 200.15 g/mol, XLogP of -1.94, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)acetic acid is sourced from PubChem (CID 3146910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).