tert-butyl-(2-nitrophenyl)peroxycarbamic acid

C11H14N2O6 — CID 87521858

IUPACtert-butyl-(2-nitrophenyl)peroxycarbamic acid
SMILESCC(C)(C)N(OOc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14N2O6/c1-11(2,3)12(10(14)15)19-18-9-7-5-4-6-8(9)13(16)17/h4-7H,1-3H3,(H,14,15)
InChIKeyXUZDEJDVFJCDCJ-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.60
Rot. Bonds4

About tert-butyl-(2-nitrophenyl)peroxycarbamic acid

tert-butyl-(2-nitrophenyl)peroxycarbamic acid (PubChem CID 87521858) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is tert-butyl-(2-nitrophenyl)peroxycarbamic acid.

Molecular Properties

Compound Nametert-butyl-(2-nitrophenyl)peroxycarbamic acid
PubChem CID87521858
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Nametert-butyl-(2-nitrophenyl)peroxycarbamic acid
SMILESCC(C)(C)N(OOc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14N2O6/c1-11(2,3)12(10(14)15)19-18-9-7-5-4-6-8(9)13(16)17/h4-7H,1-3H3,(H,14,15)
InChIKeyXUZDEJDVFJCDCJ-UHFFFAOYSA-N
XLogP2.60
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2-nitrophenyl)peroxycarbamic acid?
The IUPAC name of tert-butyl-(2-nitrophenyl)peroxycarbamic acid (CID 87521858) is tert-butyl-(2-nitrophenyl)peroxycarbamic acid.
What is the SMILES notation for tert-butyl-(2-nitrophenyl)peroxycarbamic acid?
The canonical SMILES for tert-butyl-(2-nitrophenyl)peroxycarbamic acid is CC(C)(C)N(OOc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of tert-butyl-(2-nitrophenyl)peroxycarbamic acid?
The InChIKey is XUZDEJDVFJCDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-11(2,3)12(10(14)15)19-18-9-7-5-4-6-8(9)13(16)17/h4-7H,1-3H3,(H,14,15).
What are the key properties of tert-butyl-(2-nitrophenyl)peroxycarbamic acid?
tert-butyl-(2-nitrophenyl)peroxycarbamic acid has a molecular weight of 270.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-nitrophenyl)peroxycarbamic acid is sourced from PubChem (CID 87521858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).