acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury

C9H6HgN2O9 — CID 146037530

IUPACacetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury
SMILESCC(=O)O[Hg]c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1C(=O)O
InChIInChI=1S/C7H3N2O7.C2H4O2.Hg/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16;1-2(3)4;/h2,10H,(H,11,12);1H3,(H,3,4);/q;;+1/p-1
InChIKeyXPBBRQPJRCSBFI-UHFFFAOYSA-M
MW486.74 g/mol
LogP0.09
Rot. Bonds5

About acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury

acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury (PubChem CID 146037530) has the molecular formula C9H6HgN2O9 and a molecular weight of 486.74 g/mol. Its IUPAC name is acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury.

Molecular Properties

Compound Nameacetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury
PubChem CID146037530
Molecular FormulaC9H6HgN2O9
Molecular Weight486.74 g/mol
Exact Mass487.98
IUPAC Nameacetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury
SMILESCC(=O)O[Hg]c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1C(=O)O
InChIInChI=1S/C7H3N2O7.C2H4O2.Hg/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16;1-2(3)4;/h2,10H,(H,11,12);1H3,(H,3,4);/q;;+1/p-1
InChIKeyXPBBRQPJRCSBFI-UHFFFAOYSA-M
XLogP0.09
TPSA170.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.74
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
CID 163407322
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
2-hydroxy-4-methoxy-6-nitrobenzoic acid
CID 170739780
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
2,4,6-trinitrobenzoic acid
CID 8518
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701

Frequently Asked Questions

What is the IUPAC name of acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury?
The IUPAC name of acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury (CID 146037530) is acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury.
What is the SMILES notation for acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury?
The canonical SMILES for acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury is CC(=O)O[Hg]c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1C(=O)O.
What is the InChIKey of acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury?
The InChIKey is XPBBRQPJRCSBFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3N2O7.C2H4O2.Hg/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16;1-2(3)4;/h2,10H,(H,11,12);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury?
acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury has a molecular weight of 486.74 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-(2-carboxy-3-hydroxy-4,6-dinitrophenyl)mercury is sourced from PubChem (CID 146037530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).