3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid

C15H13NO5 — CID 87332782

IUPAC3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid
SMILESCC(c1ccccc1)c1c(C(=O)OO)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-10(11-6-3-2-4-7-11)14-12(15(17)21-20)8-5-9-13(14)16(18)19/h2-10,20H,1H3
InChIKeyGRBHPJAYGSXUGE-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.38
Rot. Bonds4

About 3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid

3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid (PubChem CID 87332782) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid.

Molecular Properties

Compound Name3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid
PubChem CID87332782
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid
SMILESCC(c1ccccc1)c1c(C(=O)OO)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-10(11-6-3-2-4-7-11)14-12(15(17)21-20)8-5-9-13(14)16(18)19/h2-10,20H,1H3
InChIKeyGRBHPJAYGSXUGE-UHFFFAOYSA-N
XLogP3.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.38
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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Related Compounds

2-(1-phenylethyl)benzene-1,3-dicarboxamide
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(2-nitrophenyl) 2,2-diphenylacetate
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methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
CID 117352620
(3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid
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2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
(2-nitrophenyl) 2-methoxy-2-phenylacetate
CID 10085432
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
benzene;2-nitrobenzoic acid
CID 19891435
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid?
The IUPAC name of 3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid (CID 87332782) is 3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid.
What is the SMILES notation for 3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid?
The canonical SMILES for 3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid is CC(c1ccccc1)c1c(C(=O)OO)cccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid?
The InChIKey is GRBHPJAYGSXUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-10(11-6-3-2-4-7-11)14-12(15(17)21-20)8-5-9-13(14)16(18)19/h2-10,20H,1H3.
What are the key properties of 3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid?
3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid has a molecular weight of 287.27 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(1-phenylethyl)benzenecarboperoxoic acid is sourced from PubChem (CID 87332782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).