anthracene-9,10-dione;1,2-dinitrobenzene

C20H12N2O6 — CID 174782436

IUPACanthracene-9,10-dione;1,2-dinitrobenzene
SMILESO=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H8O2.C6H4N2O4/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H;1-4H
InChIKeyQITAACZISUQSBL-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.96
Rot. Bonds2

About anthracene-9,10-dione;1,2-dinitrobenzene

anthracene-9,10-dione;1,2-dinitrobenzene (PubChem CID 174782436) has the molecular formula C20H12N2O6 and a molecular weight of 376.32 g/mol. Its IUPAC name is anthracene-9,10-dione;1,2-dinitrobenzene.

Molecular Properties

Compound Nameanthracene-9,10-dione;1,2-dinitrobenzene
PubChem CID174782436
Molecular FormulaC20H12N2O6
Molecular Weight376.32 g/mol
Exact Mass376.07
IUPAC Nameanthracene-9,10-dione;1,2-dinitrobenzene
SMILESO=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H8O2.C6H4N2O4/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H;1-4H
InChIKeyQITAACZISUQSBL-UHFFFAOYSA-N
XLogP3.96
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
azanide;1,2-dinitrobenzene;platinum
CID 158959684
2-bromo-3-nitroanthracene-9,10-dione
CID 154224739
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
3-nitrobenzo[b]phenalen-7-one
CID 2825690
2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione
CID 175395824
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005
CID 66807709
CID 66807709
lithium;anthracene-9,10-dione;hydride
CID 174683199

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;1,2-dinitrobenzene?
The IUPAC name of anthracene-9,10-dione;1,2-dinitrobenzene (CID 174782436) is anthracene-9,10-dione;1,2-dinitrobenzene.
What is the SMILES notation for anthracene-9,10-dione;1,2-dinitrobenzene?
The canonical SMILES for anthracene-9,10-dione;1,2-dinitrobenzene is O=C1c2ccccc2C(=O)c2ccccc21.O=[N+]([O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of anthracene-9,10-dione;1,2-dinitrobenzene?
The InChIKey is QITAACZISUQSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C6H4N2O4/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H;1-4H.
What are the key properties of anthracene-9,10-dione;1,2-dinitrobenzene?
anthracene-9,10-dione;1,2-dinitrobenzene has a molecular weight of 376.32 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;1,2-dinitrobenzene is sourced from PubChem (CID 174782436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).