manganese;bis(2,4,6-trinitrophenol)

C12H6MnN6O14 — CID 131879151

IUPACmanganese;bis(2,4,6-trinitrophenol)
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Mn]
InChIInChI=1S/2C6H3N3O7.Mn/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h2*1-2,10H;
InChIKeyWKUOHEYIPUVJAM-UHFFFAOYSA-N
MW513.15 g/mol
LogP2.23
Rot. Bonds6

About manganese;bis(2,4,6-trinitrophenol)

manganese;bis(2,4,6-trinitrophenol) (PubChem CID 131879151) has the molecular formula C12H6MnN6O14 and a molecular weight of 513.15 g/mol. Its IUPAC name is manganese;bis(2,4,6-trinitrophenol).

Molecular Properties

Compound Namemanganese;bis(2,4,6-trinitrophenol)
PubChem CID131879151
Molecular FormulaC12H6MnN6O14
Molecular Weight513.15 g/mol
Exact Mass512.93
IUPAC Namemanganese;bis(2,4,6-trinitrophenol)
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Mn]
InChIInChI=1S/2C6H3N3O7.Mn/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h2*1-2,10H;
InChIKeyWKUOHEYIPUVJAM-UHFFFAOYSA-N
XLogP2.23
TPSA299.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.15
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 11873
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Frequently Asked Questions

What is the IUPAC name of manganese;bis(2,4,6-trinitrophenol)?
The IUPAC name of manganese;bis(2,4,6-trinitrophenol) (CID 131879151) is manganese;bis(2,4,6-trinitrophenol).
What is the SMILES notation for manganese;bis(2,4,6-trinitrophenol)?
The canonical SMILES for manganese;bis(2,4,6-trinitrophenol) is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Mn].
What is the InChIKey of manganese;bis(2,4,6-trinitrophenol)?
The InChIKey is WKUOHEYIPUVJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H3N3O7.Mn/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h2*1-2,10H;.
What are the key properties of manganese;bis(2,4,6-trinitrophenol)?
manganese;bis(2,4,6-trinitrophenol) has a molecular weight of 513.15 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for manganese;bis(2,4,6-trinitrophenol) is sourced from PubChem (CID 131879151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).