(4-nitrophenyl)methyl imidazole-1-carboperoxoate

C11H9N3O5 — CID 150275423

IUPAC(4-nitrophenyl)methyl imidazole-1-carboperoxoate
SMILESO=C(OOCc1ccc([N+](=O)[O-])cc1)n1ccnc1
InChIInChI=1S/C11H9N3O5/c15-11(13-6-5-12-8-13)19-18-7-9-1-3-10(4-2-9)14(16)17/h1-6,8H,7H2
InChIKeyGELTWEGXJMHTNN-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.91
Rot. Bonds4

About (4-nitrophenyl)methyl imidazole-1-carboperoxoate

(4-nitrophenyl)methyl imidazole-1-carboperoxoate (PubChem CID 150275423) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is (4-nitrophenyl)methyl imidazole-1-carboperoxoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl imidazole-1-carboperoxoate
PubChem CID150275423
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name(4-nitrophenyl)methyl imidazole-1-carboperoxoate
SMILESO=C(OOCc1ccc([N+](=O)[O-])cc1)n1ccnc1
InChIInChI=1S/C11H9N3O5/c15-11(13-6-5-12-8-13)19-18-7-9-1-3-10(4-2-9)14(16)17/h1-6,8H,7H2
InChIKeyGELTWEGXJMHTNN-UHFFFAOYSA-N
XLogP1.91
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(4-nitrophenyl)imidazole-1-carboxamide
CID 14907723
(4-methoxyphenyl)methyl imidazole-1-carboxylate
CID 58630007
[4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate
CID 68882567
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-(4-nitrophenoxy)acetamide
CID 34906740
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
N-[(4-imidazol-1-ylphenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92672064
pyrimidin-4-ylmethyl imidazole-1-carboxylate
CID 134348493
(4-nitrophenyl)methoxyboronic acid
CID 11116985
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl imidazole-1-carboperoxoate?
The IUPAC name of (4-nitrophenyl)methyl imidazole-1-carboperoxoate (CID 150275423) is (4-nitrophenyl)methyl imidazole-1-carboperoxoate.
What is the SMILES notation for (4-nitrophenyl)methyl imidazole-1-carboperoxoate?
The canonical SMILES for (4-nitrophenyl)methyl imidazole-1-carboperoxoate is O=C(OOCc1ccc([N+](=O)[O-])cc1)n1ccnc1.
What is the InChIKey of (4-nitrophenyl)methyl imidazole-1-carboperoxoate?
The InChIKey is GELTWEGXJMHTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c15-11(13-6-5-12-8-13)19-18-7-9-1-3-10(4-2-9)14(16)17/h1-6,8H,7H2.
What are the key properties of (4-nitrophenyl)methyl imidazole-1-carboperoxoate?
(4-nitrophenyl)methyl imidazole-1-carboperoxoate has a molecular weight of 263.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl imidazole-1-carboperoxoate is sourced from PubChem (CID 150275423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).