1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium

C12H20NO2+ — CID 21422964

IUPAC1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium
SMILESCCc1ccccc1C.CO[N+]1(O)CC1
InChIInChI=1S/C9H12.C3H8NO2/c1-3-9-7-5-4-6-8(9)2;1-6-4(5)2-3-4/h4-7H,3H2,1-2H3;5H,2-3H2,1H3/q;+1
InChIKeyLFMMXXYHFZUDAZ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.32
Rot. Bonds2

About 1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium

1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium (PubChem CID 21422964) has the molecular formula C12H20NO2+ and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium
PubChem CID21422964
Molecular FormulaC12H20NO2+
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium
SMILESCCc1ccccc1C.CO[N+]1(O)CC1
InChIInChI=1S/C9H12.C3H8NO2/c1-3-9-7-5-4-6-8(9)2;1-6-4(5)2-3-4/h4-7H,3H2,1-2H3;5H,2-3H2,1H3/q;+1
InChIKeyLFMMXXYHFZUDAZ-UHFFFAOYSA-N
XLogP2.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium?
The IUPAC name of 1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium (CID 21422964) is 1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium.
What is the SMILES notation for 1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium?
The canonical SMILES for 1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium is CCc1ccccc1C.CO[N+]1(O)CC1.
What is the InChIKey of 1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium?
The InChIKey is LFMMXXYHFZUDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C3H8NO2/c1-3-9-7-5-4-6-8(9)2;1-6-4(5)2-3-4/h4-7H,3H2,1-2H3;5H,2-3H2,1H3/q;+1.
What are the key properties of 1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium?
1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium has a molecular weight of 210.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium is sourced from PubChem (CID 21422964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).