(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C12H11N3O3 — CID 98090950

IUPAC(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ncccn1)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C12H11N3O3/c16-10-8-6-2-3-7(18-6)9(8)11(17)15(10)12-13-4-1-5-14-12/h1,4-9H,2-3H2/t6-,7-,8-,9+/m0/s1
InChIKeyYIIOZHAQMZKKGC-XSPKLOCKSA-N
MW245.24 g/mol
LogP0.14
Rot. Bonds1

About (3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98090950) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98090950
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ncccn1)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C12H11N3O3/c16-10-8-6-2-3-7(18-6)9(8)11(17)15(10)12-13-4-1-5-14-12/h1,4-9H,2-3H2/t6-,7-,8-,9+/m0/s1
InChIKeyYIIOZHAQMZKKGC-XSPKLOCKSA-N
XLogP0.14
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98090950) is (3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ncccn1)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YIIOZHAQMZKKGC-XSPKLOCKSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-10-8-6-2-3-7(18-6)9(8)11(17)15(10)12-13-4-1-5-14-12/h1,4-9H,2-3H2/t6-,7-,8-,9+/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 245.24 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98090950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).