nitro 2-acetyloxy-6-nitrobenzoate

C9H6N2O8 — CID 91533909

IUPACnitro 2-acetyloxy-6-nitrobenzoate
SMILESCC(=O)Oc1cccc([N+](=O)[O-])c1C(=O)O[N+](=O)[O-]
InChIInChI=1S/C9H6N2O8/c1-5(12)18-7-4-2-3-6(10(14)15)8(7)9(13)19-11(16)17/h2-4H,1H3
InChIKeyAEQYVBNNKZDWLM-UHFFFAOYSA-N
MW270.15 g/mol
LogP0.87
Rot. Bonds4

About nitro 2-acetyloxy-6-nitrobenzoate

nitro 2-acetyloxy-6-nitrobenzoate (PubChem CID 91533909) has the molecular formula C9H6N2O8 and a molecular weight of 270.15 g/mol. Its IUPAC name is nitro 2-acetyloxy-6-nitrobenzoate.

Molecular Properties

Compound Namenitro 2-acetyloxy-6-nitrobenzoate
PubChem CID91533909
Molecular FormulaC9H6N2O8
Molecular Weight270.15 g/mol
Exact Mass270.01
IUPAC Namenitro 2-acetyloxy-6-nitrobenzoate
SMILESCC(=O)Oc1cccc([N+](=O)[O-])c1C(=O)O[N+](=O)[O-]
InChIInChI=1S/C9H6N2O8/c1-5(12)18-7-4-2-3-6(10(14)15)8(7)9(13)19-11(16)17/h2-4H,1H3
InChIKeyAEQYVBNNKZDWLM-UHFFFAOYSA-N
XLogP0.87
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-3-nitrophenyl) acetate
CID 70379964
2-acetyloxy-6-nitrooxybenzoic acid
CID 174409758
2,6-diacetyloxybenzoic acid
CID 10007406
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
bis[2-(iodomethyl)-3-nitrophenyl] carbonate
CID 87786814
[3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate
CID 67926920
(8-nitro-2-oxo-1H-quinolin-3-yl) acetate
CID 13419757
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
(2-nitro-1-benzofuran-7-yl) acetate
CID 13400712

Frequently Asked Questions

What is the IUPAC name of nitro 2-acetyloxy-6-nitrobenzoate?
The IUPAC name of nitro 2-acetyloxy-6-nitrobenzoate (CID 91533909) is nitro 2-acetyloxy-6-nitrobenzoate.
What is the SMILES notation for nitro 2-acetyloxy-6-nitrobenzoate?
The canonical SMILES for nitro 2-acetyloxy-6-nitrobenzoate is CC(=O)Oc1cccc([N+](=O)[O-])c1C(=O)O[N+](=O)[O-].
What is the InChIKey of nitro 2-acetyloxy-6-nitrobenzoate?
The InChIKey is AEQYVBNNKZDWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O8/c1-5(12)18-7-4-2-3-6(10(14)15)8(7)9(13)19-11(16)17/h2-4H,1H3.
What are the key properties of nitro 2-acetyloxy-6-nitrobenzoate?
nitro 2-acetyloxy-6-nitrobenzoate has a molecular weight of 270.15 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-acetyloxy-6-nitrobenzoate is sourced from PubChem (CID 91533909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).