3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole

C9H13NO — CID 89006897

IUPAC3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCCc1noc2c1CCCC2
InChIInChI=1S/C9H13NO/c1-2-8-7-5-3-4-6-9(7)11-10-8/h2-6H2,1H3
InChIKeyNCPCOYWQHGTSIQ-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.12
Rot. Bonds1

About 3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole

3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 89006897) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID89006897
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCCc1noc2c1CCCC2
InChIInChI=1S/C9H13NO/c1-2-8-7-5-3-4-6-9(7)11-10-8/h2-6H2,1H3
InChIKeyNCPCOYWQHGTSIQ-UHFFFAOYSA-N
XLogP2.12
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 89006897) is 3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole is CCc1noc2c1CCCC2.
What is the InChIKey of 3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is NCPCOYWQHGTSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-8-7-5-3-4-6-9(7)11-10-8/h2-6H2,1H3.
What are the key properties of 3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 151.21 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 89006897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).