2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole

C14H17NO — CID 10584792

IUPAC2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole
SMILESc1ccc(C2=NC3CCCCCC3O2)cc1
InChIInChI=1S/C14H17NO/c1-3-7-11(8-4-1)14-15-12-9-5-2-6-10-13(12)16-14/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChIKeyYUMPZOJZBCUIDT-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.16
Rot. Bonds1

About 2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole

2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole (PubChem CID 10584792) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole
PubChem CID10584792
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole
SMILESc1ccc(C2=NC3CCCCCC3O2)cc1
InChIInChI=1S/C14H17NO/c1-3-7-11(8-4-1)14-15-12-9-5-2-6-10-13(12)16-14/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChIKeyYUMPZOJZBCUIDT-UHFFFAOYSA-N
XLogP3.16
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole?
The IUPAC name of 2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole (CID 10584792) is 2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole.
What is the SMILES notation for 2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole?
The canonical SMILES for 2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole is c1ccc(C2=NC3CCCCCC3O2)cc1.
What is the InChIKey of 2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole?
The InChIKey is YUMPZOJZBCUIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-7-11(8-4-1)14-15-12-9-5-2-6-10-13(12)16-14/h1,3-4,7-8,12-13H,2,5-6,9-10H2.
What are the key properties of 2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole?
2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole has a molecular weight of 215.30 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 10584792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).