1-ethyl-2-(trioxidanyl)benzene

C8H10O3 — CID 54124310

IUPAC1-ethyl-2-(trioxidanyl)benzene
SMILESCCc1ccccc1OOO
InChIInChI=1S/C8H10O3/c1-2-7-5-3-4-6-8(7)10-11-9/h3-6,9H,2H2,1H3
InChIKeyNPWSPYZWBMMLMW-UHFFFAOYSA-N
MW154.16 g/mol
LogP2.03
Rot. Bonds3

About 1-ethyl-2-(trioxidanyl)benzene

1-ethyl-2-(trioxidanyl)benzene (PubChem CID 54124310) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 1-ethyl-2-(trioxidanyl)benzene.

Molecular Properties

Compound Name1-ethyl-2-(trioxidanyl)benzene
PubChem CID54124310
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name1-ethyl-2-(trioxidanyl)benzene
SMILESCCc1ccccc1OOO
InChIInChI=1S/C8H10O3/c1-2-7-5-3-4-6-8(7)10-11-9/h3-6,9H,2H2,1H3
InChIKeyNPWSPYZWBMMLMW-UHFFFAOYSA-N
XLogP2.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethanol;2-(trioxidanyl)phenol
CID 173403198
1,2-bis(trioxidanyl)benzene
CID 142903582
CID 70628268
CID 70628268
1-(2-ethylphenoxy)ethanol
CID 154419184
(2-ethylphenoxy)-methylphosphane
CID 142904661
ethane;1-ethyl-2-(2-fluoroethoxy)benzene
CID 170716854
2-(2-ethylphenoxy)benzene-1,3-diol
CID 23109139
(2-ethylphenyl) methyl carbonate
CID 67179071
bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
(2-ethylphenyl) ethanesulfonate
CID 141068945
carboxy (2-ethylphenyl) carbonate
CID 150563443
5-(2-ethylphenoxy)pentan-1-ol
CID 62228052

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(trioxidanyl)benzene?
The IUPAC name of 1-ethyl-2-(trioxidanyl)benzene (CID 54124310) is 1-ethyl-2-(trioxidanyl)benzene.
What is the SMILES notation for 1-ethyl-2-(trioxidanyl)benzene?
The canonical SMILES for 1-ethyl-2-(trioxidanyl)benzene is CCc1ccccc1OOO.
What is the InChIKey of 1-ethyl-2-(trioxidanyl)benzene?
The InChIKey is NPWSPYZWBMMLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-7-5-3-4-6-8(7)10-11-9/h3-6,9H,2H2,1H3.
What are the key properties of 1-ethyl-2-(trioxidanyl)benzene?
1-ethyl-2-(trioxidanyl)benzene has a molecular weight of 154.16 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(trioxidanyl)benzene is sourced from PubChem (CID 54124310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).