1-nitro-4-(4-nitrophenyl)benzene

C12H8N2O4 — CID 15216

IUPAC1-nitro-4-(4-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H
InChIKeyBDLNCFCZHNKBGI-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.17
Rot. Bonds3

About 1-nitro-4-(4-nitrophenyl)benzene

1-nitro-4-(4-nitrophenyl)benzene (PubChem CID 15216) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-nitro-4-(4-nitrophenyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(4-nitrophenyl)benzene
PubChem CID15216
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name1-nitro-4-(4-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H
InChIKeyBDLNCFCZHNKBGI-UHFFFAOYSA-N
XLogP3.17
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.17
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

Benzidine
CID 7111
4-Nitro-1,1'-biphenyl
CID 7114
4-Nitrotoluene
CID 7473
2-Nitrofluorene
CID 11831
4-Nitro-o-xylene
CID 7440
2-Nitronaphthalene
CID 11392
2-Nitrobiphenyl
CID 6829
1,5-Dinitronaphthalene
CID 11803
2,2'-Dinitrobibenzyl
CID 28168
p-Nitrophenylacetonitrile
CID 68386
2,7-Dinitrofluorene
CID 21502
4-Nitro-m-xylene
CID 6991

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(4-nitrophenyl)benzene?
The IUPAC name of 1-nitro-4-(4-nitrophenyl)benzene (CID 15216) is 1-nitro-4-(4-nitrophenyl)benzene.
What is the SMILES notation for 1-nitro-4-(4-nitrophenyl)benzene?
The canonical SMILES for 1-nitro-4-(4-nitrophenyl)benzene is O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-(4-nitrophenyl)benzene?
The InChIKey is BDLNCFCZHNKBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H.
What are the key properties of 1-nitro-4-(4-nitrophenyl)benzene?
1-nitro-4-(4-nitrophenyl)benzene has a molecular weight of 244.21 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(4-nitrophenyl)benzene is sourced from PubChem (CID 15216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).