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

C17H17NO — CID 71451463

IUPAC3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESc1ccc2c(C3=NOC4CCCCC34)cccc2c1
InChIInChI=1S/C17H17NO/c1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)19-18-17/h1-2,5-8,10,15-16H,3-4,9,11H2
InChIKeyHBWASEHQPCVFMD-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.13
Rot. Bonds1

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

3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 71451463) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID71451463
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESc1ccc2c(C3=NOC4CCCCC34)cccc2c1
InChIInChI=1S/C17H17NO/c1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)19-18-17/h1-2,5-8,10,15-16H,3-4,9,11H2
InChIKeyHBWASEHQPCVFMD-UHFFFAOYSA-N
XLogP4.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 71451463) is 3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is c1ccc2c(C3=NOC4CCCCC34)cccc2c1.
What is the InChIKey of 3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is HBWASEHQPCVFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)19-18-17/h1-2,5-8,10,15-16H,3-4,9,11H2.
What are the key properties of 3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 251.33 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 71451463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).