1,1'-biphenyl;1,3-dinitrobenzene

C18H14N2O4 — CID 174540087

IUPAC1,1'-biphenyl;1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C6H4N2O4/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H;1-4H
InChIKeyQMEOFQZOWKQGJE-UHFFFAOYSA-N
MW322.32 g/mol
LogP4.86
Rot. Bonds3

About 1,1'-biphenyl;1,3-dinitrobenzene

1,1'-biphenyl;1,3-dinitrobenzene (PubChem CID 174540087) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1,1'-biphenyl;1,3-dinitrobenzene.

Molecular Properties

Compound Name1,1'-biphenyl;1,3-dinitrobenzene
PubChem CID174540087
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name1,1'-biphenyl;1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C6H4N2O4/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H;1-4H
InChIKeyQMEOFQZOWKQGJE-UHFFFAOYSA-N
XLogP4.86
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
formic acid;1-nitro-3-phenylbenzene
CID 158057338
CID 66849213
CID 66849213
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
iodo hydrogen sulfate;1-nitro-3-phenylbenzene
CID 174702037
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;1,3-dinitrobenzene?
The IUPAC name of 1,1'-biphenyl;1,3-dinitrobenzene (CID 174540087) is 1,1'-biphenyl;1,3-dinitrobenzene.
What is the SMILES notation for 1,1'-biphenyl;1,3-dinitrobenzene?
The canonical SMILES for 1,1'-biphenyl;1,3-dinitrobenzene is O=[N+]([O-])c1cccc([N+](=O)[O-])c1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;1,3-dinitrobenzene?
The InChIKey is QMEOFQZOWKQGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C6H4N2O4/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-10H;1-4H.
What are the key properties of 1,1'-biphenyl;1,3-dinitrobenzene?
1,1'-biphenyl;1,3-dinitrobenzene has a molecular weight of 322.32 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;1,3-dinitrobenzene is sourced from PubChem (CID 174540087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).