[dinitro(phenyl)methyl]benzene

C13H10N2O4 — CID 13265053

IUPAC[dinitro(phenyl)methyl]benzene
SMILESO=[N+]([O-])C(c1ccccc1)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H10N2O4/c16-14(17)13(15(18)19,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKeyJYPKTXWNQVIJJE-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.44
Rot. Bonds4

About [dinitro(phenyl)methyl]benzene

[dinitro(phenyl)methyl]benzene (PubChem CID 13265053) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is [dinitro(phenyl)methyl]benzene.

Molecular Properties

Compound Name[dinitro(phenyl)methyl]benzene
PubChem CID13265053
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name[dinitro(phenyl)methyl]benzene
SMILESO=[N+]([O-])C(c1ccccc1)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H10N2O4/c16-14(17)13(15(18)19,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKeyJYPKTXWNQVIJJE-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [dinitro(phenyl)methyl]benzene?
The IUPAC name of [dinitro(phenyl)methyl]benzene (CID 13265053) is [dinitro(phenyl)methyl]benzene.
What is the SMILES notation for [dinitro(phenyl)methyl]benzene?
The canonical SMILES for [dinitro(phenyl)methyl]benzene is O=[N+]([O-])C(c1ccccc1)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [dinitro(phenyl)methyl]benzene?
The InChIKey is JYPKTXWNQVIJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-14(17)13(15(18)19,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H.
What are the key properties of [dinitro(phenyl)methyl]benzene?
[dinitro(phenyl)methyl]benzene has a molecular weight of 258.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dinitro(phenyl)methyl]benzene is sourced from PubChem (CID 13265053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).