6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole

C9H15NO — CID 143587885

IUPAC6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCCC1CCC2N=COC2C1
InChIInChI=1S/C9H15NO/c1-2-7-3-4-8-9(5-7)11-6-10-8/h6-9H,2-5H2,1H3
InChIKeyZFAXNAUOPTZGRK-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.99
Rot. Bonds1

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

6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (PubChem CID 143587885) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is 6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.

Molecular Properties

Compound Name6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
PubChem CID143587885
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCCC1CCC2N=COC2C1
InChIInChI=1S/C9H15NO/c1-2-7-3-4-8-9(5-7)11-6-10-8/h6-9H,2-5H2,1H3
InChIKeyZFAXNAUOPTZGRK-UHFFFAOYSA-N
XLogP1.99
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The IUPAC name of 6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (CID 143587885) is 6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.
What is the SMILES notation for 6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The canonical SMILES for 6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is CCC1CCC2N=COC2C1.
What is the InChIKey of 6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The InChIKey is ZFAXNAUOPTZGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-2-7-3-4-8-9(5-7)11-6-10-8/h6-9H,2-5H2,1H3.
What are the key properties of 6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole has a molecular weight of 153.23 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is sourced from PubChem (CID 143587885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).