5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione

C8H7N3O2 — CID 44614512

IUPAC5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione
SMILESO=C1c2nc[nH]c2C(=O)N1C1CC1
InChIInChI=1S/C8H7N3O2/c12-7-5-6(10-3-9-5)8(13)11(7)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKeyBGQQLUBGTGEHLE-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.17
Rot. Bonds1

About 5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione

5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione (PubChem CID 44614512) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione.

Molecular Properties

Compound Name5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione
PubChem CID44614512
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione
SMILESO=C1c2nc[nH]c2C(=O)N1C1CC1
InChIInChI=1S/C8H7N3O2/c12-7-5-6(10-3-9-5)8(13)11(7)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKeyBGQQLUBGTGEHLE-UHFFFAOYSA-N
XLogP0.17
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione?
The IUPAC name of 5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione (CID 44614512) is 5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione.
What is the SMILES notation for 5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione?
The canonical SMILES for 5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione is O=C1c2nc[nH]c2C(=O)N1C1CC1.
What is the InChIKey of 5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione?
The InChIKey is BGQQLUBGTGEHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c12-7-5-6(10-3-9-5)8(13)11(7)4-1-2-4/h3-4H,1-2H2,(H,9,10).
What are the key properties of 5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione?
5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione has a molecular weight of 177.16 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione is sourced from PubChem (CID 44614512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).