(4-nitrophenyl) ethaneperoxoate

C8H7NO5 — CID 14923215

IUPAC(4-nitrophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO5/c1-6(10)13-14-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
InChIKeyQJGFNGJJRGJYJQ-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.45
Rot. Bonds3

About (4-nitrophenyl) ethaneperoxoate

(4-nitrophenyl) ethaneperoxoate (PubChem CID 14923215) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is (4-nitrophenyl) ethaneperoxoate.

Molecular Properties

Compound Name(4-nitrophenyl) ethaneperoxoate
PubChem CID14923215
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name(4-nitrophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO5/c1-6(10)13-14-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
InChIKeyQJGFNGJJRGJYJQ-UHFFFAOYSA-N
XLogP1.45
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825
3-(4-acetyloxyphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 67709199
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
4-nitrophenol;propan-2-one
CID 18924338
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348
sodium (4-nitrophenyl) carbonate
CID 172808838
acetyl acetate;nitrobenzene
CID 172833883
sodium;(4-bromophenyl) ethaneperoxoate;hydride
CID 175143397
N,N-bis[(4-nitrophenoxy)methyl]acetamide
CID 4167536

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) ethaneperoxoate?
The IUPAC name of (4-nitrophenyl) ethaneperoxoate (CID 14923215) is (4-nitrophenyl) ethaneperoxoate.
What is the SMILES notation for (4-nitrophenyl) ethaneperoxoate?
The canonical SMILES for (4-nitrophenyl) ethaneperoxoate is CC(=O)OOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) ethaneperoxoate?
The InChIKey is QJGFNGJJRGJYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-6(10)13-14-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3.
What are the key properties of (4-nitrophenyl) ethaneperoxoate?
(4-nitrophenyl) ethaneperoxoate has a molecular weight of 197.15 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) ethaneperoxoate is sourced from PubChem (CID 14923215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).