(3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H12BrClN2O3 — CID 98166440

IUPAC(3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1c(Cl)cccc1N1C(=O)[C@H]2C(c3ccc(Br)cc3)=NO[C@@H]2C1=O
InChIInChI=1S/C18H12BrClN2O3/c1-9-12(20)3-2-4-13(9)22-17(23)14-15(21-25-16(14)18(22)24)10-5-7-11(19)8-6-10/h2-8,14,16H,1H3/t14-,16-/m0/s1
InChIKeyRNEQOLANSDRLKT-HOCLYGCPSA-N
MW419.66 g/mol
LogP3.70
Rot. Bonds2

About (3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98166440) has the molecular formula C18H12BrClN2O3 and a molecular weight of 419.66 g/mol. Its IUPAC name is (3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98166440
Molecular FormulaC18H12BrClN2O3
Molecular Weight419.66 g/mol
Exact Mass417.97
IUPAC Name(3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1c(Cl)cccc1N1C(=O)[C@H]2C(c3ccc(Br)cc3)=NO[C@@H]2C1=O
InChIInChI=1S/C18H12BrClN2O3/c1-9-12(20)3-2-4-13(9)22-17(23)14-15(21-25-16(14)18(22)24)10-5-7-11(19)8-6-10/h2-8,14,16H,1H3/t14-,16-/m0/s1
InChIKeyRNEQOLANSDRLKT-HOCLYGCPSA-N
XLogP3.70
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.66
LogP ≤ 53.70
H-Bond Donors ≤ 50
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 (3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98166440) is (3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1c(Cl)cccc1N1C(=O)[C@H]2C(c3ccc(Br)cc3)=NO[C@@H]2C1=O.
What is the InChIKey of (3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is RNEQOLANSDRLKT-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H12BrClN2O3/c1-9-12(20)3-2-4-13(9)22-17(23)14-15(21-25-16(14)18(22)24)10-5-7-11(19)8-6-10/h2-8,14,16H,1H3/t14-,16-/m0/s1.
What are the key properties of (3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 419.66 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98166440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).