3-(4-Nitrophenoxycarbonyl)-PROXYL

C15H19N2O5 — CID 2724314

IUPAC—
SMILESCC1(C)CC(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)(C)N1[O]
InChIInChI=1S/C15H19N2O5/c1-14(2)9-12(15(3,4)17(14)21)13(18)22-11-7-5-10(6-8-11)16(19)20/h5-8,12H,9H2,1-4H3
InChIKeyLJQNUWWVYJMKTA-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.72
Rot. Bonds3

About 3-(4-Nitrophenoxycarbonyl)-PROXYL

3-(4-Nitrophenoxycarbonyl)-PROXYL (PubChem CID 2724314) has the molecular formula C15H19N2O5 and a molecular weight of 307.33 g/mol.

Molecular Properties

Compound Name3-(4-Nitrophenoxycarbonyl)-PROXYL
PubChem CID2724314
Molecular FormulaC15H19N2O5
Molecular Weight307.33 g/mol
Exact Mass307.13
IUPAC Name—
SMILESCC1(C)CC(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)(C)N1[O]
InChIInChI=1S/C15H19N2O5/c1-14(2)9-12(15(3,4)17(14)21)13(18)22-11-7-5-10(6-8-11)16(19)20/h5-8,12H,9H2,1-4H3
InChIKeyLJQNUWWVYJMKTA-UHFFFAOYSA-N
XLogP2.72
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.72
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylate
CID 15859404
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
CID 177444021
CID 177444021
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86066030
(4-nitrophenyl) 1-carbamoylpiperidine-4-carboxylate
CID 22716634
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 19391346
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552

Frequently Asked Questions

What is the IUPAC name of 3-(4-Nitrophenoxycarbonyl)-PROXYL?
The IUPAC name of 3-(4-Nitrophenoxycarbonyl)-PROXYL (CID 2724314) is not available.
What is the SMILES notation for 3-(4-Nitrophenoxycarbonyl)-PROXYL?
The canonical SMILES for 3-(4-Nitrophenoxycarbonyl)-PROXYL is CC1(C)CC(C(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)(C)N1[O].
What is the InChIKey of 3-(4-Nitrophenoxycarbonyl)-PROXYL?
The InChIKey is LJQNUWWVYJMKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O5/c1-14(2)9-12(15(3,4)17(14)21)13(18)22-11-7-5-10(6-8-11)16(19)20/h5-8,12H,9H2,1-4H3.
What are the key properties of 3-(4-Nitrophenoxycarbonyl)-PROXYL?
3-(4-Nitrophenoxycarbonyl)-PROXYL has a molecular weight of 307.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-Nitrophenoxycarbonyl)-PROXYL is sourced from PubChem (CID 2724314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).