3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

C13H15NO — CID 12999871

IUPAC3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESc1ccc(C2=NOC3CCCCC23)cc1
InChIInChI=1S/C13H15NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyRSAWVZJBIQEIGU-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.98
Rot. Bonds1

About 3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 12999871) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID12999871
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESc1ccc(C2=NOC3CCCCC23)cc1
InChIInChI=1S/C13H15NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyRSAWVZJBIQEIGU-UHFFFAOYSA-N
XLogP2.98
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 12999871) is 3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is c1ccc(C2=NOC3CCCCC23)cc1.
What is the InChIKey of 3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is RSAWVZJBIQEIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13/h1-3,6-7,11-12H,4-5,8-9H2.
What are the key properties of 3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 201.27 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 12999871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).