tert-butyl N-nitro-N-phenylcarbamoperoxoate

C11H14N2O5 — CID 22446666

IUPACtert-butyl N-nitro-N-phenylcarbamoperoxoate
SMILESCC(C)(C)OOC(=O)N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-11(2,3)18-17-10(14)12(13(15)16)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyOWYYOWWVFLCMJR-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl N-nitro-N-phenylcarbamoperoxoate

tert-butyl N-nitro-N-phenylcarbamoperoxoate (PubChem CID 22446666) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is tert-butyl N-nitro-N-phenylcarbamoperoxoate.

Molecular Properties

Compound Nametert-butyl N-nitro-N-phenylcarbamoperoxoate
PubChem CID22446666
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nametert-butyl N-nitro-N-phenylcarbamoperoxoate
SMILESCC(C)(C)OOC(=O)N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-11(2,3)18-17-10(14)12(13(15)16)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyOWYYOWWVFLCMJR-UHFFFAOYSA-N
XLogP2.55
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-nitro-N-phenylcarbamate
CID 69016279
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CID 140615442
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
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tert-butyl N-nitro-N-(1-phenylethyl)carbamate
CID 174584487
(3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid
CID 67708917
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate
CID 142724154
(N-nitroanilino) 2,2,2-trifluoroacetate
CID 175313905
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
N-methyl-4-nitro-N-phenylaniline
CID 11287619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-nitro-N-phenylcarbamoperoxoate?
The IUPAC name of tert-butyl N-nitro-N-phenylcarbamoperoxoate (CID 22446666) is tert-butyl N-nitro-N-phenylcarbamoperoxoate.
What is the SMILES notation for tert-butyl N-nitro-N-phenylcarbamoperoxoate?
The canonical SMILES for tert-butyl N-nitro-N-phenylcarbamoperoxoate is CC(C)(C)OOC(=O)N(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-nitro-N-phenylcarbamoperoxoate?
The InChIKey is OWYYOWWVFLCMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-11(2,3)18-17-10(14)12(13(15)16)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of tert-butyl N-nitro-N-phenylcarbamoperoxoate?
tert-butyl N-nitro-N-phenylcarbamoperoxoate has a molecular weight of 254.24 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-nitro-N-phenylcarbamoperoxoate is sourced from PubChem (CID 22446666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).