(4-nitrophenyl)methoxycarbonyl ethaneperoxoate

C10H9NO7 — CID 162688007

IUPAC(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
SMILESCC(=O)OOC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO7/c1-7(12)17-18-10(13)16-6-8-2-4-9(5-3-8)11(14)15/h2-5H,6H2,1H3
InChIKeyXNBCIGJHKLSAHV-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.73
Rot. Bonds3

About (4-nitrophenyl)methoxycarbonyl ethaneperoxoate

(4-nitrophenyl)methoxycarbonyl ethaneperoxoate (PubChem CID 162688007) has the molecular formula C10H9NO7 and a molecular weight of 255.18 g/mol. Its IUPAC name is (4-nitrophenyl)methoxycarbonyl ethaneperoxoate.

Molecular Properties

Compound Name(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
PubChem CID162688007
Molecular FormulaC10H9NO7
Molecular Weight255.18 g/mol
Exact Mass255.04
IUPAC Name(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
SMILESCC(=O)OOC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO7/c1-7(12)17-18-10(13)16-6-8-2-4-9(5-3-8)11(14)15/h2-5H,6H2,1H3
InChIKeyXNBCIGJHKLSAHV-UHFFFAOYSA-N
XLogP1.73
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427
(4-nitrophenyl)methyl prop-2-enyl carbonate
CID 66609999
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methoxycarbonyl ethaneperoxoate?
The IUPAC name of (4-nitrophenyl)methoxycarbonyl ethaneperoxoate (CID 162688007) is (4-nitrophenyl)methoxycarbonyl ethaneperoxoate.
What is the SMILES notation for (4-nitrophenyl)methoxycarbonyl ethaneperoxoate?
The canonical SMILES for (4-nitrophenyl)methoxycarbonyl ethaneperoxoate is CC(=O)OOC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methoxycarbonyl ethaneperoxoate?
The InChIKey is XNBCIGJHKLSAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7/c1-7(12)17-18-10(13)16-6-8-2-4-9(5-3-8)11(14)15/h2-5H,6H2,1H3.
What are the key properties of (4-nitrophenyl)methoxycarbonyl ethaneperoxoate?
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate has a molecular weight of 255.18 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methoxycarbonyl ethaneperoxoate is sourced from PubChem (CID 162688007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).