4-(3,4-dinitrophenyl)-1,2-dinitrobenzene

C12H6N4O8 — CID 16901

IUPAC4-(3,4-dinitrophenyl)-1,2-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O8/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H
InChIKeyUNKCJDGKXMGEEF-UHFFFAOYSA-N
MW334.20 g/mol
LogP2.99
Rot. Bonds5

About 4-(3,4-dinitrophenyl)-1,2-dinitrobenzene

4-(3,4-dinitrophenyl)-1,2-dinitrobenzene (PubChem CID 16901) has the molecular formula C12H6N4O8 and a molecular weight of 334.20 g/mol. Its IUPAC name is 4-(3,4-dinitrophenyl)-1,2-dinitrobenzene.

Molecular Properties

Compound Name4-(3,4-dinitrophenyl)-1,2-dinitrobenzene
PubChem CID16901
Molecular FormulaC12H6N4O8
Molecular Weight334.20 g/mol
Exact Mass334.02
IUPAC Name4-(3,4-dinitrophenyl)-1,2-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O8/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H
InChIKeyUNKCJDGKXMGEEF-UHFFFAOYSA-N
XLogP2.99
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dinitrophenyl)-1,2-dinitrobenzene?
The IUPAC name of 4-(3,4-dinitrophenyl)-1,2-dinitrobenzene (CID 16901) is 4-(3,4-dinitrophenyl)-1,2-dinitrobenzene.
What is the SMILES notation for 4-(3,4-dinitrophenyl)-1,2-dinitrobenzene?
The canonical SMILES for 4-(3,4-dinitrophenyl)-1,2-dinitrobenzene is O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3,4-dinitrophenyl)-1,2-dinitrobenzene?
The InChIKey is UNKCJDGKXMGEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O8/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H.
What are the key properties of 4-(3,4-dinitrophenyl)-1,2-dinitrobenzene?
4-(3,4-dinitrophenyl)-1,2-dinitrobenzene has a molecular weight of 334.20 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dinitrophenyl)-1,2-dinitrobenzene is sourced from PubChem (CID 16901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).