(3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione

C12H12N2O4 — CID 746721

IUPAC(3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione
SMILESCN1C(=O)N(C)[C@@]2(O)c3ccccc3C(=O)[C@@]12O
InChIInChI=1S/C12H12N2O4/c1-13-10(16)14(2)12(18)9(15)7-5-3-4-6-8(7)11(12,13)17/h3-6,17-18H,1-2H3/t11-,12+/m1/s1
InChIKeyOCRUWUQNJDFMRO-NEPJUHHUSA-N
MW248.24 g/mol
LogP-0.29
Rot. Bonds

About (3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione

(3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione (PubChem CID 746721) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione.

Molecular Properties

Compound Name(3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione
PubChem CID746721
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione
SMILESCN1C(=O)N(C)[C@@]2(O)c3ccccc3C(=O)[C@@]12O
InChIInChI=1S/C12H12N2O4/c1-13-10(16)14(2)12(18)9(15)7-5-3-4-6-8(7)11(12,13)17/h3-6,17-18H,1-2H3/t11-,12+/m1/s1
InChIKeyOCRUWUQNJDFMRO-NEPJUHHUSA-N
XLogP-0.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione?
The IUPAC name of (3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione (CID 746721) is (3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione.
What is the SMILES notation for (3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione?
The canonical SMILES for (3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione is CN1C(=O)N(C)[C@@]2(O)c3ccccc3C(=O)[C@@]12O.
What is the InChIKey of (3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione?
The InChIKey is OCRUWUQNJDFMRO-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-13-10(16)14(2)12(18)9(15)7-5-3-4-6-8(7)11(12,13)17/h3-6,17-18H,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione?
(3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione has a molecular weight of 248.24 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-3a,8b-dihydroxy-1,3-dimethylindeno[1,2-d]imidazole-2,4-dione is sourced from PubChem (CID 746721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).