1-nitro-4-[(4-nitrophenyl)methyl]benzene

C13H10N2O4 — CID 15753

IUPAC1-nitro-4-[(4-nitrophenyl)methyl]benzene
SMILESO=[N+]([O-])c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H10N2O4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h1-8H,9H2
InChIKeyGLBZQZXDUTUCGK-UHFFFAOYSA-N
MW258.23 g/mol
LogP3.09
Rot. Bonds4

About 1-nitro-4-[(4-nitrophenyl)methyl]benzene

1-nitro-4-[(4-nitrophenyl)methyl]benzene (PubChem CID 15753) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 1-nitro-4-[(4-nitrophenyl)methyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(4-nitrophenyl)methyl]benzene
PubChem CID15753
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name1-nitro-4-[(4-nitrophenyl)methyl]benzene
SMILESO=[N+]([O-])c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H10N2O4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h1-8H,9H2
InChIKeyGLBZQZXDUTUCGK-UHFFFAOYSA-N
XLogP3.09
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 53.09
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

4-Nitro-1,1'-biphenyl
CID 7114
4-Nitrotoluene
CID 7473
2,4-Dinitrotoluene
CID 8461
2-Nitrofluorene
CID 11831
4-Nitro-o-xylene
CID 7440
4,4'-Dinitro-1,1'-biphenyl
CID 15216
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

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(4-nitrophenyl)methyl]benzene?
The IUPAC name of 1-nitro-4-[(4-nitrophenyl)methyl]benzene (CID 15753) is 1-nitro-4-[(4-nitrophenyl)methyl]benzene.
What is the SMILES notation for 1-nitro-4-[(4-nitrophenyl)methyl]benzene?
The canonical SMILES for 1-nitro-4-[(4-nitrophenyl)methyl]benzene is O=[N+]([O-])c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[(4-nitrophenyl)methyl]benzene?
The InChIKey is GLBZQZXDUTUCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h1-8H,9H2.
What are the key properties of 1-nitro-4-[(4-nitrophenyl)methyl]benzene?
1-nitro-4-[(4-nitrophenyl)methyl]benzene has a molecular weight of 258.23 g/mol, XLogP of 3.09, 4 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)methyl]benzene is sourced from PubChem (CID 15753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).