magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid

C11H11MgNO7+2 — CID 173331652

IUPACmagnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid
SMILESCCC(C(=O)O)C(=O)OOc1cccc([N+](=O)[O-])c1.[Mg+2]
InChIInChI=1S/C11H11NO7.Mg/c1-2-9(10(13)14)11(15)19-18-8-5-3-4-7(6-8)12(16)17;/h3-6,9H,2H2,1H3,(H,13,14);/q;+2
InChIKeyANBZRQNTWUCBMH-UHFFFAOYSA-N
MW293.51 g/mol
LogP1.16
Rot. Bonds6

About magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid

magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid (PubChem CID 173331652) has the molecular formula C11H11MgNO7+2 and a molecular weight of 293.51 g/mol. Its IUPAC name is magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid.

Molecular Properties

Compound Namemagnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid
PubChem CID173331652
Molecular FormulaC11H11MgNO7+2
Molecular Weight293.51 g/mol
Exact Mass293.04
IUPAC Namemagnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid
SMILESCCC(C(=O)O)C(=O)OOc1cccc([N+](=O)[O-])c1.[Mg+2]
InChIInChI=1S/C11H11NO7.Mg/c1-2-9(10(13)14)11(15)19-18-8-5-3-4-7(6-8)12(16)17;/h3-6,9H,2H2,1H3,(H,13,14);/q;+2
InChIKeyANBZRQNTWUCBMH-UHFFFAOYSA-N
XLogP1.16
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.51
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
4-(3-nitrophenoxy)pentan-2-one
CID 64698549
2-[(3-nitrophenyl)methylideneamino]propanoic acid
CID 122707222
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
(2S)-2-(3-nitrophenoxy)-N-propylpropanamide
CID 8956680
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
CID 162317820
CID 162317820
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
CID 91735771

Frequently Asked Questions

What is the IUPAC name of magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid?
The IUPAC name of magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid (CID 173331652) is magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid.
What is the SMILES notation for magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid?
The canonical SMILES for magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid is CCC(C(=O)O)C(=O)OOc1cccc([N+](=O)[O-])c1.[Mg+2].
What is the InChIKey of magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid?
The InChIKey is ANBZRQNTWUCBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO7.Mg/c1-2-9(10(13)14)11(15)19-18-8-5-3-4-7(6-8)12(16)17;/h3-6,9H,2H2,1H3,(H,13,14);/q;+2.
What are the key properties of magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid?
magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid has a molecular weight of 293.51 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid is sourced from PubChem (CID 173331652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).