(3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H12N3O6- — CID 163155803

IUPAC(3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NO[C@@H]2C(=O)N(c3cccc(N([O-])O)c3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C18H12N3O6/c22-15(10-5-2-1-3-6-10)14-13-16(27-19-14)18(24)20(17(13)23)11-7-4-8-12(9-11)21(25)26/h1-9,13,16,25H/q-1/t13-,16-/m0/s1
InChIKeyPYRKFKZEKRKVEV-BBRMVZONSA-N
MW366.31 g/mol
LogP1.51
Rot. Bonds4

About (3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 163155803) has the molecular formula C18H12N3O6- and a molecular weight of 366.31 g/mol. Its IUPAC name is (3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID163155803
Molecular FormulaC18H12N3O6-
Molecular Weight366.31 g/mol
Exact Mass366.07
IUPAC Name(3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NO[C@@H]2C(=O)N(c3cccc(N([O-])O)c3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C18H12N3O6/c22-15(10-5-2-1-3-6-10)14-13-16(27-19-14)18(24)20(17(13)23)11-7-4-8-12(9-11)21(25)26/h1-9,13,16,25H/q-1/t13-,16-/m0/s1
InChIKeyPYRKFKZEKRKVEV-BBRMVZONSA-N
XLogP1.51
TPSA122.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 163155803) is (3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C(C1=NO[C@@H]2C(=O)N(c3cccc(N([O-])O)c3)C(=O)[C@@H]12)c1ccccc1.
What is the InChIKey of (3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PYRKFKZEKRKVEV-BBRMVZONSA-N. The full InChI is InChI=1S/C18H12N3O6/c22-15(10-5-2-1-3-6-10)14-13-16(27-19-14)18(24)20(17(13)23)11-7-4-8-12(9-11)21(25)26/h1-9,13,16,25H/q-1/t13-,16-/m0/s1.
What are the key properties of (3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 366.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-benzoyl-5-[3-[hydroxy(oxido)amino]phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 163155803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).