tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate

C14H17NO6 — CID 174551936

IUPACtert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate
SMILESCCC(=O)c1ccc(C(=O)OOC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO6/c1-5-12(16)9-6-7-10(11(8-9)15(18)19)13(17)20-21-14(2,3)4/h6-8H,5H2,1-4H3
InChIKeySDGIIEPTMSWDRV-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate

tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate (PubChem CID 174551936) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate
PubChem CID174551936
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Nametert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate
SMILESCCC(=O)c1ccc(C(=O)OOC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO6/c1-5-12(16)9-6-7-10(11(8-9)15(18)19)13(17)20-21-14(2,3)4/h6-8H,5H2,1-4H3
InChIKeySDGIIEPTMSWDRV-UHFFFAOYSA-N
XLogP3.07
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641629
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate?
The IUPAC name of tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate (CID 174551936) is tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate.
What is the SMILES notation for tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate?
The canonical SMILES for tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate is CCC(=O)c1ccc(C(=O)OOC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate?
The InChIKey is SDGIIEPTMSWDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-5-12(16)9-6-7-10(11(8-9)15(18)19)13(17)20-21-14(2,3)4/h6-8H,5H2,1-4H3.
What are the key properties of tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate?
tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate has a molecular weight of 295.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate is sourced from PubChem (CID 174551936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).