5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one

C7H3HgNO4 — CID 16683038

IUPAC5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
SMILESO=C1O[Hg]c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C7H4NO4.Hg/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-3H,(H,9,10);/q;+1/p-1
InChIKeyINGXLJQQXNHGNG-UHFFFAOYSA-M
MW365.69 g/mol
LogP0.39
Rot. Bonds1

About 5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one

5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one (PubChem CID 16683038) has the molecular formula C7H3HgNO4 and a molecular weight of 365.69 g/mol. Its IUPAC name is 5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one.

Molecular Properties

Compound Name5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
PubChem CID16683038
Molecular FormulaC7H3HgNO4
Molecular Weight365.69 g/mol
Exact Mass366.98
IUPAC Name5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
SMILESO=C1O[Hg]c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C7H4NO4.Hg/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-3H,(H,9,10);/q;+1/p-1
InChIKeyINGXLJQQXNHGNG-UHFFFAOYSA-M
XLogP0.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.69
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-Nitrobenzoic acid
CID 8497
4-Methyl-3-nitrobenzoic acid
CID 7319
3,5-Dinitrobenzoic acid
CID 7433
2-Methyl-3-nitrobenzoic acid
CID 16096
4-Nitrophthalic acid anhydride
CID 230976
Methyl 3,5-dinitrobenzoate
CID 222067
5-Nitroisophthalic acid
CID 12069
3-Nitrobenzoic acid, sodium salt
CID 70014
3-Nitrophthalic anhydride
CID 21631
3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)
CID 2773492
3-Amino-5-nitrobenzoic acid
CID 239342
2-Methyl-5-nitrobenzoic acid
CID 519683

Frequently Asked Questions

What is the IUPAC name of 5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one?
The IUPAC name of 5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one (CID 16683038) is 5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one.
What is the SMILES notation for 5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one?
The canonical SMILES for 5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one is O=C1O[Hg]c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one?
The InChIKey is INGXLJQQXNHGNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4NO4.Hg/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-3H,(H,9,10);/q;+1/p-1.
What are the key properties of 5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one?
5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one has a molecular weight of 365.69 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-8-oxa-7-mercurabicyclo[4.3.0]nona-1(6),2,4-trien-9-one is sourced from PubChem (CID 16683038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).