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

C9H14N4O4 — CID 535877

IUPAC3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid
SMILESCN1C(=O)N(C)C2C1NC(=O)N2CCC(=O)O
InChIInChI=1S/C9H14N4O4/c1-11-6-7(12(2)9(11)17)13(8(16)10-6)4-3-5(14)15/h6-7H,3-4H2,1-2H3,(H,10,16)(H,14,15)
InChIKeyQRKHBERBUZETSB-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.86
Rot. Bonds3

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

3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid (PubChem CID 535877) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid
PubChem CID535877
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid
SMILESCN1C(=O)N(C)C2C1NC(=O)N2CCC(=O)O
InChIInChI=1S/C9H14N4O4/c1-11-6-7(12(2)9(11)17)13(8(16)10-6)4-3-5(14)15/h6-7H,3-4H2,1-2H3,(H,10,16)(H,14,15)
InChIKeyQRKHBERBUZETSB-UHFFFAOYSA-N
XLogP-0.86
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid?
The IUPAC name of 3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid (CID 535877) is 3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid?
The canonical SMILES for 3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid is CN1C(=O)N(C)C2C1NC(=O)N2CCC(=O)O.
What is the InChIKey of 3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid?
The InChIKey is QRKHBERBUZETSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-11-6-7(12(2)9(11)17)13(8(16)10-6)4-3-5(14)15/h6-7H,3-4H2,1-2H3,(H,10,16)(H,14,15).
What are the key properties of 3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid?
3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl)propanoic acid is sourced from PubChem (CID 535877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).