2-ethyl-1,2-benzoxazol-2-ium

C9H10NO+ — CID 3083862

IUPAC2-ethyl-1,2-benzoxazol-2-ium
SMILESCC[n+]1cc2ccccc2o1
InChIInChI=1S/C9H10NO/c1-2-10-7-8-5-3-4-6-9(8)11-10/h3-7H,2H2,1H3/q+1
InChIKeyODXCMWLJDMOSSL-UHFFFAOYSA-N
MW148.18 g/mol
LogP1.74
Rot. Bonds1

About 2-ethyl-1,2-benzoxazol-2-ium

2-ethyl-1,2-benzoxazol-2-ium (PubChem CID 3083862) has the molecular formula C9H10NO+ and a molecular weight of 148.18 g/mol. Its IUPAC name is 2-ethyl-1,2-benzoxazol-2-ium.

Molecular Properties

Compound Name2-ethyl-1,2-benzoxazol-2-ium
PubChem CID3083862
Molecular FormulaC9H10NO+
Molecular Weight148.18 g/mol
Exact Mass148.08
IUPAC Name2-ethyl-1,2-benzoxazol-2-ium
SMILESCC[n+]1cc2ccccc2o1
InChIInChI=1S/C9H10NO/c1-2-10-7-8-5-3-4-6-9(8)11-10/h3-7H,2H2,1H3/q+1
InChIKeyODXCMWLJDMOSSL-UHFFFAOYSA-N
XLogP1.74
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,2-benzoxazol-2-ium?
The IUPAC name of 2-ethyl-1,2-benzoxazol-2-ium (CID 3083862) is 2-ethyl-1,2-benzoxazol-2-ium.
What is the SMILES notation for 2-ethyl-1,2-benzoxazol-2-ium?
The canonical SMILES for 2-ethyl-1,2-benzoxazol-2-ium is CC[n+]1cc2ccccc2o1.
What is the InChIKey of 2-ethyl-1,2-benzoxazol-2-ium?
The InChIKey is ODXCMWLJDMOSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO/c1-2-10-7-8-5-3-4-6-9(8)11-10/h3-7H,2H2,1H3/q+1.
What are the key properties of 2-ethyl-1,2-benzoxazol-2-ium?
2-ethyl-1,2-benzoxazol-2-ium has a molecular weight of 148.18 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,2-benzoxazol-2-ium is sourced from PubChem (CID 3083862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).