fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate

C11H12FNO5 — CID 174719560

IUPACfluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate
SMILESCC(C)(C)c1cccc(C(=O)OOF)c1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO5/c1-11(2,3)8-6-4-5-7(9(8)13(15)16)10(14)17-18-12/h4-6H,1-3H3
InChIKeyCTIBCAKQNAGAFA-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.87
Rot. Bonds3

About fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate

fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate (PubChem CID 174719560) has the molecular formula C11H12FNO5 and a molecular weight of 257.22 g/mol. Its IUPAC name is fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate.

Molecular Properties

Compound Namefluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate
PubChem CID174719560
Molecular FormulaC11H12FNO5
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Namefluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate
SMILESCC(C)(C)c1cccc(C(=O)OOF)c1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO5/c1-11(2,3)8-6-4-5-7(9(8)13(15)16)10(14)17-18-12/h4-6H,1-3H3
InChIKeyCTIBCAKQNAGAFA-UHFFFAOYSA-N
XLogP2.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.87
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

fluoro 2,4-ditert-butylbenzenecarboperoxoate
CID 174719583
1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene
CID 69294606
2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
(3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate
CID 174937189
(3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate
CID 174628028
bis(2-tert-butylbenzoate);cadmium(2+)
CID 71436894
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
2-nitrobenzene-1,3-dicarboxylate
CID 19386615
butyl 3-fluoro-2-nitrobenzoate
CID 121300251

Frequently Asked Questions

What is the IUPAC name of fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate?
The IUPAC name of fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate (CID 174719560) is fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate.
What is the SMILES notation for fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate?
The canonical SMILES for fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate is CC(C)(C)c1cccc(C(=O)OOF)c1[N+](=O)[O-].
What is the InChIKey of fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate?
The InChIKey is CTIBCAKQNAGAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5/c1-11(2,3)8-6-4-5-7(9(8)13(15)16)10(14)17-18-12/h4-6H,1-3H3.
What are the key properties of fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate?
fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate has a molecular weight of 257.22 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-tert-butyl-2-nitrobenzenecarboperoxoate is sourced from PubChem (CID 174719560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).