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

C10H17NO — CID 91215815

IUPAC7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCCC1CCCC2C(C)=NOC12
InChIInChI=1S/C10H17NO/c1-3-8-5-4-6-9-7(2)11-12-10(8)9/h8-10H,3-6H2,1-2H3
InChIKeyQKKPONWLNHTIBE-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.59
Rot. Bonds1

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

7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 91215815) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID91215815
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCCC1CCCC2C(C)=NOC12
InChIInChI=1S/C10H17NO/c1-3-8-5-4-6-9-7(2)11-12-10(8)9/h8-10H,3-6H2,1-2H3
InChIKeyQKKPONWLNHTIBE-UHFFFAOYSA-N
XLogP2.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 91215815) is 7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is CCC1CCCC2C(C)=NOC12.
What is the InChIKey of 7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is QKKPONWLNHTIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-8-5-4-6-9-7(2)11-12-10(8)9/h8-10H,3-6H2,1-2H3.
What are the key properties of 7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 167.25 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 91215815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).