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

C8H12N4O4 — CID 647796

IUPAC4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C8H12N4O4/c13-4(14)2-1-3-12-6-5(10-8(12)16)9-7(15)11-6/h5-6H,1-3H2,(H,10,16)(H,13,14)(H2,9,11,15)
InChIKeyHSVUDFVAYXDLST-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.16
Rot. Bonds4

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

4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid (PubChem CID 647796) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid
PubChem CID647796
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C8H12N4O4/c13-4(14)2-1-3-12-6-5(10-8(12)16)9-7(15)11-6/h5-6H,1-3H2,(H,10,16)(H,13,14)(H2,9,11,15)
InChIKeyHSVUDFVAYXDLST-UHFFFAOYSA-N
XLogP-1.16
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid?
The IUPAC name of 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid (CID 647796) is 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid.
What is the SMILES notation for 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid?
The canonical SMILES for 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid is O=C(O)CCCN1C(=O)NC2NC(=O)NC21.
What is the InChIKey of 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid?
The InChIKey is HSVUDFVAYXDLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c13-4(14)2-1-3-12-6-5(10-8(12)16)9-7(15)11-6/h5-6H,1-3H2,(H,10,16)(H,13,14)(H2,9,11,15).
What are the key properties of 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid?
4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid has a molecular weight of 228.21 g/mol, XLogP of -1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoic acid is sourced from PubChem (CID 647796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).