bis(2,3-dinitrobenzoate);nickel(2+)

C14H6N4NiO12 — CID 175806304

IUPACbis(2,3-dinitrobenzoate);nickel(2+)
SMILESO=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-].[Ni+2]
InChIInChI=1S/2C7H4N2O6.Ni/c2*10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;/h2*1-3H,(H,10,11);/q;;+2/p-2
InChIKeyDVMWQBNSGQTTMW-UHFFFAOYSA-L
MW480.91 g/mol
LogP-0.27
Rot. Bonds6

About bis(2,3-dinitrobenzoate);nickel(2+)

bis(2,3-dinitrobenzoate);nickel(2+) (PubChem CID 175806304) has the molecular formula C14H6N4NiO12 and a molecular weight of 480.91 g/mol. Its IUPAC name is bis(2,3-dinitrobenzoate);nickel(2+).

Molecular Properties

Compound Namebis(2,3-dinitrobenzoate);nickel(2+)
PubChem CID175806304
Molecular FormulaC14H6N4NiO12
Molecular Weight480.91 g/mol
Exact Mass479.93
IUPAC Namebis(2,3-dinitrobenzoate);nickel(2+)
SMILESO=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-].[Ni+2]
InChIInChI=1S/2C7H4N2O6.Ni/c2*10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;/h2*1-3H,(H,10,11);/q;;+2/p-2
InChIKeyDVMWQBNSGQTTMW-UHFFFAOYSA-L
XLogP-0.27
TPSA252.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 19386615
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
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CID 160869744
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
CID 91363966
silver 3-methyl-2-nitrobenzoate
CID 162078770
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
2-ethyl-3-nitrobenzoate
CID 21114937
azanium 2-carbamoyl-3-nitrobenzoate
CID 22626949
2,3-dinitro-N-phenylbenzamide
CID 18931494
hydrazine;1,2,3-trinitrobenzene
CID 174855794
3-acetamido-2-nitrobenzoate
CID 7154741

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dinitrobenzoate);nickel(2+)?
The IUPAC name of bis(2,3-dinitrobenzoate);nickel(2+) (CID 175806304) is bis(2,3-dinitrobenzoate);nickel(2+).
What is the SMILES notation for bis(2,3-dinitrobenzoate);nickel(2+)?
The canonical SMILES for bis(2,3-dinitrobenzoate);nickel(2+) is O=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-].[Ni+2].
What is the InChIKey of bis(2,3-dinitrobenzoate);nickel(2+)?
The InChIKey is DVMWQBNSGQTTMW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H4N2O6.Ni/c2*10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;/h2*1-3H,(H,10,11);/q;;+2/p-2.
What are the key properties of bis(2,3-dinitrobenzoate);nickel(2+)?
bis(2,3-dinitrobenzoate);nickel(2+) has a molecular weight of 480.91 g/mol, XLogP of -0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dinitrobenzoate);nickel(2+) is sourced from PubChem (CID 175806304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).