1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione

C14H6N4O10 — CID 18546886

IUPAC1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H6N4O10/c19-13(7-3-1-5-9(15(21)22)11(7)17(25)26)14(20)8-4-2-6-10(16(23)24)12(8)18(27)28/h1-6H
InChIKeyPNSJAXZBWRYQRL-UHFFFAOYSA-N
MW390.22 g/mol
LogP2.38
Rot. Bonds7

About 1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione

1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione (PubChem CID 18546886) has the molecular formula C14H6N4O10 and a molecular weight of 390.22 g/mol. Its IUPAC name is 1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
PubChem CID18546886
Molecular FormulaC14H6N4O10
Molecular Weight390.22 g/mol
Exact Mass390.01
IUPAC Name1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C14H6N4O10/c19-13(7-3-1-5-9(15(21)22)11(7)17(25)26)14(20)8-4-2-6-10(16(23)24)12(8)18(27)28/h1-6H
InChIKeyPNSJAXZBWRYQRL-UHFFFAOYSA-N
XLogP2.38
TPSA206.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
CID 91363966
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
2,3-dinitro-N-phenylbenzamide
CID 18931494
hydrazine;1,2,3-trinitrobenzene
CID 174855794
2-nitrobenzene-1,3-dicarboxylate
CID 19386615
N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850
(Z)-(2,6-dinitrophenyl)-hydroxyimino-oxidoazanium
CID 135627076
benzene;2-nitrobenzoic acid
CID 19891435
1-hydroperoxy-2,3-dinitrobenzene
CID 174901589

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione (CID 18546886) is 1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione is O=C(C(=O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione?
The InChIKey is PNSJAXZBWRYQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N4O10/c19-13(7-3-1-5-9(15(21)22)11(7)17(25)26)14(20)8-4-2-6-10(16(23)24)12(8)18(27)28/h1-6H.
What are the key properties of 1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione?
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione has a molecular weight of 390.22 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione is sourced from PubChem (CID 18546886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).