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

C13H10N2O5 — CID 586107

IUPAC1-nitro-4-[(4-nitrophenoxy)methyl]benzene
SMILESO=[N+]([O-])c1ccc(COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H10N2O5/c16-14(17)11-3-1-10(2-4-11)9-20-13-7-5-12(6-8-13)15(18)19/h1-8H,9H2
InChIKeyYTQLGLOLYGRYMQ-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.08
Rot. Bonds5

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

1-nitro-4-[(4-nitrophenoxy)methyl]benzene (PubChem CID 586107) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 1-nitro-4-[(4-nitrophenoxy)methyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(4-nitrophenoxy)methyl]benzene
PubChem CID586107
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name1-nitro-4-[(4-nitrophenoxy)methyl]benzene
SMILESO=[N+]([O-])c1ccc(COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H10N2O5/c16-14(17)11-3-1-10(2-4-11)9-20-13-7-5-12(6-8-13)15(18)19/h1-8H,9H2
InChIKeyYTQLGLOLYGRYMQ-UHFFFAOYSA-N
XLogP3.08
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-nitro-4-[(4-nitrophenoxy)methyl]benzene?
The IUPAC name of 1-nitro-4-[(4-nitrophenoxy)methyl]benzene (CID 586107) is 1-nitro-4-[(4-nitrophenoxy)methyl]benzene.
What is the SMILES notation for 1-nitro-4-[(4-nitrophenoxy)methyl]benzene?
The canonical SMILES for 1-nitro-4-[(4-nitrophenoxy)methyl]benzene is O=[N+]([O-])c1ccc(COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[(4-nitrophenoxy)methyl]benzene?
The InChIKey is YTQLGLOLYGRYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-14(17)11-3-1-10(2-4-11)9-20-13-7-5-12(6-8-13)15(18)19/h1-8H,9H2.
What are the key properties of 1-nitro-4-[(4-nitrophenoxy)methyl]benzene?
1-nitro-4-[(4-nitrophenoxy)methyl]benzene has a molecular weight of 274.23 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(4-nitrophenoxy)methyl]benzene is sourced from PubChem (CID 586107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).