1,4-dinitrobenzene;nitrous acid

C6H5N3O6 — CID 174371180

IUPAC1,4-dinitrobenzene;nitrous acid
SMILESO=NO.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H4N2O4.HNO2/c9-7(10)5-1-2-6(4-3-5)8(11)12;2-1-3/h1-4H;(H,2,3)
InChIKeyCXYAKKCOGQXQPY-UHFFFAOYSA-N
MW215.12 g/mol
LogP1.64
Rot. Bonds2

About 1,4-dinitrobenzene;nitrous acid

1,4-dinitrobenzene;nitrous acid (PubChem CID 174371180) has the molecular formula C6H5N3O6 and a molecular weight of 215.12 g/mol. Its IUPAC name is 1,4-dinitrobenzene;nitrous acid.

Molecular Properties

Compound Name1,4-dinitrobenzene;nitrous acid
PubChem CID174371180
Molecular FormulaC6H5N3O6
Molecular Weight215.12 g/mol
Exact Mass215.02
IUPAC Name1,4-dinitrobenzene;nitrous acid
SMILESO=NO.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H4N2O4.HNO2/c9-7(10)5-1-2-6(4-3-5)8(11)12;2-1-3/h1-4H;(H,2,3)
InChIKeyCXYAKKCOGQXQPY-UHFFFAOYSA-N
XLogP1.64
TPSA135.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-nitro-4-nitrosobenzene
CID 643547
4-nitrophenol
CID 88714583
CID 59711141
CID 59711141
2-chloro-5-nitropyridine;nitrous acid
CID 118129772
4-nitrophenol;phosphane
CID 157153413
calcium;hydride;4-nitrophenol
CID 173414286
(4-nitrophenyl)thallium
CID 88798953
sodium;4-nitrophenolate;dihydrate
CID 2735104
CID 153008841
CID 153008841
bis(4-nitrophenyl)methanol
CID 12768612
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
4-nitrobenzenesulfonic acid
CID 160847002

Frequently Asked Questions

What is the IUPAC name of 1,4-dinitrobenzene;nitrous acid?
The IUPAC name of 1,4-dinitrobenzene;nitrous acid (CID 174371180) is 1,4-dinitrobenzene;nitrous acid.
What is the SMILES notation for 1,4-dinitrobenzene;nitrous acid?
The canonical SMILES for 1,4-dinitrobenzene;nitrous acid is O=NO.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,4-dinitrobenzene;nitrous acid?
The InChIKey is CXYAKKCOGQXQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4.HNO2/c9-7(10)5-1-2-6(4-3-5)8(11)12;2-1-3/h1-4H;(H,2,3).
What are the key properties of 1,4-dinitrobenzene;nitrous acid?
1,4-dinitrobenzene;nitrous acid has a molecular weight of 215.12 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitrobenzene;nitrous acid is sourced from PubChem (CID 174371180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).