(3-cyano-2-methylphenyl) ethaneperoxoate

C10H9NO3 — CID 87802063

IUPAC(3-cyano-2-methylphenyl) ethaneperoxoate
SMILESCC(=O)OOc1cccc(C#N)c1C
InChIInChI=1S/C10H9NO3/c1-7-9(6-11)4-3-5-10(7)14-13-8(2)12/h3-5H,1-2H3
InChIKeyPWTVKAPHIUAXGS-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.72
Rot. Bonds2

About (3-cyano-2-methylphenyl) ethaneperoxoate

(3-cyano-2-methylphenyl) ethaneperoxoate (PubChem CID 87802063) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is (3-cyano-2-methylphenyl) ethaneperoxoate.

Molecular Properties

Compound Name(3-cyano-2-methylphenyl) ethaneperoxoate
PubChem CID87802063
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name(3-cyano-2-methylphenyl) ethaneperoxoate
SMILESCC(=O)OOc1cccc(C#N)c1C
InChIInChI=1S/C10H9NO3/c1-7-9(6-11)4-3-5-10(7)14-13-8(2)12/h3-5H,1-2H3
InChIKeyPWTVKAPHIUAXGS-UHFFFAOYSA-N
XLogP1.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-amino-2-cyanophenyl) ethaneperoxoate
CID 87651236
(2-cyano-6-methylphenyl) acetate
CID 91679427
3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile
CID 163977319
(2,3-dichlorophenyl) ethaneperoxoate
CID 87265241
(2-cyano-6-methylphenoxy) hydrogen carbonate
CID 134267215
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
N-(2,6-dicyanophenyl)acetamide
CID 151583122
2-(3-cyano-2-methylphenyl)guanidine
CID 174548760
(2-cyanophenyl) pyrrolidine-1-carboperoxoate
CID 169207548
3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid
CID 155380153
3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
CID 130780168
tritio 2-cyano-6-methylbenzoate
CID 88949376

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-methylphenyl) ethaneperoxoate?
The IUPAC name of (3-cyano-2-methylphenyl) ethaneperoxoate (CID 87802063) is (3-cyano-2-methylphenyl) ethaneperoxoate.
What is the SMILES notation for (3-cyano-2-methylphenyl) ethaneperoxoate?
The canonical SMILES for (3-cyano-2-methylphenyl) ethaneperoxoate is CC(=O)OOc1cccc(C#N)c1C.
What is the InChIKey of (3-cyano-2-methylphenyl) ethaneperoxoate?
The InChIKey is PWTVKAPHIUAXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-7-9(6-11)4-3-5-10(7)14-13-8(2)12/h3-5H,1-2H3.
What are the key properties of (3-cyano-2-methylphenyl) ethaneperoxoate?
(3-cyano-2-methylphenyl) ethaneperoxoate has a molecular weight of 191.19 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-methylphenyl) ethaneperoxoate is sourced from PubChem (CID 87802063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).