(3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

C11H12N4O2 — CID 99646895

IUPAC(3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1N[C@@H]2NC(=O)N(Cc3ccccc3)[C@H]2N1
InChIInChI=1S/C11H12N4O2/c16-10-12-8-9(14-10)15(11(17)13-8)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,13,17)(H2,12,14,16)/t8-,9-/m1/s1
InChIKeyIVLKGZWCBQYQIC-RKDXNWHRSA-N
MW232.24 g/mol
LogP0.18
Rot. Bonds2

About (3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione

(3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 99646895) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is (3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID99646895
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name(3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1N[C@@H]2NC(=O)N(Cc3ccccc3)[C@H]2N1
InChIInChI=1S/C11H12N4O2/c16-10-12-8-9(14-10)15(11(17)13-8)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,13,17)(H2,12,14,16)/t8-,9-/m1/s1
InChIKeyIVLKGZWCBQYQIC-RKDXNWHRSA-N
XLogP0.18
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of (3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione (CID 99646895) is (3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for (3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for (3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is O=C1N[C@@H]2NC(=O)N(Cc3ccccc3)[C@H]2N1.
What is the InChIKey of (3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is IVLKGZWCBQYQIC-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-10-12-8-9(14-10)15(11(17)13-8)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,13,17)(H2,12,14,16)/t8-,9-/m1/s1.
What are the key properties of (3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione?
(3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 232.24 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 99646895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).