2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole

C11H11ClN2O — CID 83949335

IUPAC2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole
SMILESClc1ccc(C2=NC3CNCC3O2)cc1
InChIInChI=1S/C11H11ClN2O/c12-8-3-1-7(2-4-8)11-14-9-5-13-6-10(9)15-11/h1-4,9-10,13H,5-6H2
InChIKeyYFGWWKQOCCRVNA-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.46
Rot. Bonds1

About 2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole

2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole (PubChem CID 83949335) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole
PubChem CID83949335
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole
SMILESClc1ccc(C2=NC3CNCC3O2)cc1
InChIInChI=1S/C11H11ClN2O/c12-8-3-1-7(2-4-8)11-14-9-5-13-6-10(9)15-11/h1-4,9-10,13H,5-6H2
InChIKeyYFGWWKQOCCRVNA-UHFFFAOYSA-N
XLogP1.46
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole?
The IUPAC name of 2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole (CID 83949335) is 2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole?
The canonical SMILES for 2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole is Clc1ccc(C2=NC3CNCC3O2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole?
The InChIKey is YFGWWKQOCCRVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c12-8-3-1-7(2-4-8)11-14-9-5-13-6-10(9)15-11/h1-4,9-10,13H,5-6H2.
What are the key properties of 2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole?
2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole has a molecular weight of 222.67 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazole is sourced from PubChem (CID 83949335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).