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

C9H14N4O4 — CID 5134832

IUPACmethyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C9H14N4O4/c1-17-5(14)3-2-4-13-7-6(11-9(13)16)10-8(15)12-7/h6-7H,2-4H2,1H3,(H,11,16)(H2,10,12,15)
InChIKeyQLUUXHHYAMBLSN-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.07
Rot. Bonds4

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

methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate (PubChem CID 5134832) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate
PubChem CID5134832
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Namemethyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C9H14N4O4/c1-17-5(14)3-2-4-13-7-6(11-9(13)16)10-8(15)12-7/h6-7H,2-4H2,1H3,(H,11,16)(H2,10,12,15)
InChIKeyQLUUXHHYAMBLSN-UHFFFAOYSA-N
XLogP-1.07
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate?
The IUPAC name of methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate (CID 5134832) is methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate.
What is the SMILES notation for methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate?
The canonical SMILES for methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate is COC(=O)CCCN1C(=O)NC2NC(=O)NC21.
What is the InChIKey of methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate?
The InChIKey is QLUUXHHYAMBLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-17-5(14)3-2-4-13-7-6(11-9(13)16)10-8(15)12-7/h6-7H,2-4H2,1H3,(H,11,16)(H2,10,12,15).
What are the key properties of methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate?
methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate has a molecular weight of 242.23 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)butanoate is sourced from PubChem (CID 5134832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).