(3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C16H9Cl2N3O3 — CID 7732517

IUPAC(3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H9Cl2N3O3/c17-9-4-10(18)6-11(5-9)21-15(22)12-13(8-2-1-3-19-7-8)20-24-14(12)16(21)23/h1-7,12,14H/t12-,14-/m0/s1
InChIKeySPMGQJALCBNZAT-JSGCOSHPSA-N
MW362.17 g/mol
LogP2.68
Rot. Bonds2

About (3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7732517) has the molecular formula C16H9Cl2N3O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is (3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7732517
Molecular FormulaC16H9Cl2N3O3
Molecular Weight362.17 g/mol
Exact Mass361.00
IUPAC Name(3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H9Cl2N3O3/c17-9-4-10(18)6-11(5-9)21-15(22)12-13(8-2-1-3-19-7-8)20-24-14(12)16(21)23/h1-7,12,14H/t12-,14-/m0/s1
InChIKeySPMGQJALCBNZAT-JSGCOSHPSA-N
XLogP2.68
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.68
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 (3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7732517) is (3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is SPMGQJALCBNZAT-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H9Cl2N3O3/c17-9-4-10(18)6-11(5-9)21-15(22)12-13(8-2-1-3-19-7-8)20-24-14(12)16(21)23/h1-7,12,14H/t12-,14-/m0/s1.
What are the key properties of (3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 362.17 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(3,5-dichlorophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7732517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).