1-ethyl-3-methyl-2,1-benzoxazol-1-ium

C10H12NO+ — CID 744462

IUPAC1-ethyl-3-methyl-2,1-benzoxazol-1-ium
SMILESCC[n+]1oc(C)c2ccccc21
InChIInChI=1S/C10H12NO/c1-3-11-10-7-5-4-6-9(10)8(2)12-11/h4-7H,3H2,1-2H3/q+1
InChIKeyOJAUCQCPVQNGBS-UHFFFAOYSA-N
MW162.21 g/mol
LogP2.05
Rot. Bonds1

About 1-ethyl-3-methyl-2,1-benzoxazol-1-ium

1-ethyl-3-methyl-2,1-benzoxazol-1-ium (PubChem CID 744462) has the molecular formula C10H12NO+ and a molecular weight of 162.21 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2,1-benzoxazol-1-ium.

Molecular Properties

Compound Name1-ethyl-3-methyl-2,1-benzoxazol-1-ium
PubChem CID744462
Molecular FormulaC10H12NO+
Molecular Weight162.21 g/mol
Exact Mass162.09
IUPAC Name1-ethyl-3-methyl-2,1-benzoxazol-1-ium
SMILESCC[n+]1oc(C)c2ccccc21
InChIInChI=1S/C10H12NO/c1-3-11-10-7-5-4-6-9(10)8(2)12-11/h4-7H,3H2,1-2H3/q+1
InChIKeyOJAUCQCPVQNGBS-UHFFFAOYSA-N
XLogP2.05
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 52.05
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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Related Compounds

10-ethyl-9-methylacridin-10-ium iodide
CID 172827370
1-tert-butyl-3-methyl-2,1-benzoxazol-1-ium tetrafluoroborate
CID 134908980
1-ethyl-2-methylquinolin-1-ium-4-amine
CID 75478982
1-ethyl-3,4-dimethylquinolin-1-ium
CID 12764668
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352
3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride
CID 163329939
1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide
CID 19432201
1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium
CID 137387681
10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 101071779
3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol
CID 78578218
3-ethyl-1,3-benzoxazol-3-ium iodide
CID 86260587
2-chloro-1-ethylquinolin-1-ium tetrafluoroborate
CID 13211342

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2,1-benzoxazol-1-ium?
The IUPAC name of 1-ethyl-3-methyl-2,1-benzoxazol-1-ium (CID 744462) is 1-ethyl-3-methyl-2,1-benzoxazol-1-ium.
What is the SMILES notation for 1-ethyl-3-methyl-2,1-benzoxazol-1-ium?
The canonical SMILES for 1-ethyl-3-methyl-2,1-benzoxazol-1-ium is CC[n+]1oc(C)c2ccccc21.
What is the InChIKey of 1-ethyl-3-methyl-2,1-benzoxazol-1-ium?
The InChIKey is OJAUCQCPVQNGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO/c1-3-11-10-7-5-4-6-9(10)8(2)12-11/h4-7H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-methyl-2,1-benzoxazol-1-ium?
1-ethyl-3-methyl-2,1-benzoxazol-1-ium has a molecular weight of 162.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2,1-benzoxazol-1-ium is sourced from PubChem (CID 744462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).