3-ethyl-2H-1,3-benzoxazole

C9H11NO — CID 19969378

IUPAC3-ethyl-2H-1,3-benzoxazole
SMILESCCN1COc2ccccc21
InChIInChI=1S/C9H11NO/c1-2-10-7-11-9-6-4-3-5-8(9)10/h3-6H,2,7H2,1H3
InChIKeyQVPNVWIHUOTMSS-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.86
Rot. Bonds1

About 3-ethyl-2H-1,3-benzoxazole

3-ethyl-2H-1,3-benzoxazole (PubChem CID 19969378) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-ethyl-2H-1,3-benzoxazole.

Molecular Properties

Compound Name3-ethyl-2H-1,3-benzoxazole
PubChem CID19969378
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-ethyl-2H-1,3-benzoxazole
SMILESCCN1COc2ccccc21
InChIInChI=1S/C9H11NO/c1-2-10-7-11-9-6-4-3-5-8(9)10/h3-6H,2,7H2,1H3
InChIKeyQVPNVWIHUOTMSS-UHFFFAOYSA-N
XLogP1.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2H-1,3-benzoxazole?
The IUPAC name of 3-ethyl-2H-1,3-benzoxazole (CID 19969378) is 3-ethyl-2H-1,3-benzoxazole.
What is the SMILES notation for 3-ethyl-2H-1,3-benzoxazole?
The canonical SMILES for 3-ethyl-2H-1,3-benzoxazole is CCN1COc2ccccc21.
What is the InChIKey of 3-ethyl-2H-1,3-benzoxazole?
The InChIKey is QVPNVWIHUOTMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-10-7-11-9-6-4-3-5-8(9)10/h3-6H,2,7H2,1H3.
What are the key properties of 3-ethyl-2H-1,3-benzoxazole?
3-ethyl-2H-1,3-benzoxazole has a molecular weight of 149.19 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2H-1,3-benzoxazole is sourced from PubChem (CID 19969378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).