(3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C10H12N4O2 — CID 164939909

IUPAC(3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CN(Cc3cnc[nH]3)C[C@H]12
InChIInChI=1S/C10H12N4O2/c15-9-7-3-14(2-6-1-11-5-12-6)4-8(7)10(16)13-9/h1,5,7-8H,2-4H2,(H,11,12)(H,13,15,16)/t7-,8+
InChIKeyIQMHZKPFRIMAKL-OCAPTIKFSA-N
MW220.23 g/mol
LogP-0.89
Rot. Bonds2

About (3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 164939909) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is (3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID164939909
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name(3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CN(Cc3cnc[nH]3)C[C@H]12
InChIInChI=1S/C10H12N4O2/c15-9-7-3-14(2-6-1-11-5-12-6)4-8(7)10(16)13-9/h1,5,7-8H,2-4H2,(H,11,12)(H,13,15,16)/t7-,8+
InChIKeyIQMHZKPFRIMAKL-OCAPTIKFSA-N
XLogP-0.89
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 164939909) is (3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is O=C1NC(=O)[C@@H]2CN(Cc3cnc[nH]3)C[C@H]12.
What is the InChIKey of (3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is IQMHZKPFRIMAKL-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H12N4O2/c15-9-7-3-14(2-6-1-11-5-12-6)4-8(7)10(16)13-9/h1,5,7-8H,2-4H2,(H,11,12)(H,13,15,16)/t7-,8+.
What are the key properties of (3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 220.23 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(1H-imidazol-5-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 164939909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).