1,2-bis(2-nitrophenyl)ethane-1,2-dione

C14H8N2O6 — CID 15851155

IUPAC1,2-bis(2-nitrophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O6/c17-13(9-5-1-3-7-11(9)15(19)20)14(18)10-6-2-4-8-12(10)16(21)22/h1-8H
InChIKeyOEDVZNBKDFPNOT-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.57
Rot. Bonds5

About 1,2-bis(2-nitrophenyl)ethane-1,2-dione

1,2-bis(2-nitrophenyl)ethane-1,2-dione (PubChem CID 15851155) has the molecular formula C14H8N2O6 and a molecular weight of 300.23 g/mol. Its IUPAC name is 1,2-bis(2-nitrophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(2-nitrophenyl)ethane-1,2-dione
PubChem CID15851155
Molecular FormulaC14H8N2O6
Molecular Weight300.23 g/mol
Exact Mass300.04
IUPAC Name1,2-bis(2-nitrophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O6/c17-13(9-5-1-3-7-11(9)15(19)20)14(18)10-6-2-4-8-12(10)16(21)22/h1-8H
InChIKeyOEDVZNBKDFPNOT-UHFFFAOYSA-N
XLogP2.57
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

benzene;2-nitrobenzoic acid
CID 19891435
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
sodium;hydride;2-nitrobenzoic acid
CID 173210089
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
(2-nitrophenyl)-oxomethanesulfonic acid
CID 150696280
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
2-hydroxy-2-methyl-1-(2-nitrophenyl)propan-1-one
CID 54210618
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
(2-nitrophenyl)-oxomethanesulfonyl chloride
CID 118454994
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-nitrophenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(2-nitrophenyl)ethane-1,2-dione (CID 15851155) is 1,2-bis(2-nitrophenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(2-nitrophenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(2-nitrophenyl)ethane-1,2-dione is O=C(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,2-bis(2-nitrophenyl)ethane-1,2-dione?
The InChIKey is OEDVZNBKDFPNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O6/c17-13(9-5-1-3-7-11(9)15(19)20)14(18)10-6-2-4-8-12(10)16(21)22/h1-8H.
What are the key properties of 1,2-bis(2-nitrophenyl)ethane-1,2-dione?
1,2-bis(2-nitrophenyl)ethane-1,2-dione has a molecular weight of 300.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-nitrophenyl)ethane-1,2-dione is sourced from PubChem (CID 15851155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).