1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene

C14H12N2O4 — CID 28168

IUPAC1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene
SMILESO=[N+]([O-])c1ccccc1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2
InChIKeyYBOZRPPSBVIHGJ-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.29
Rot. Bonds5

About 1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene

1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene (PubChem CID 28168) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene.

Molecular Properties

Compound Name1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene
PubChem CID28168
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene
SMILESO=[N+]([O-])c1ccccc1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2
InChIKeyYBOZRPPSBVIHGJ-UHFFFAOYSA-N
XLogP3.29
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene?
The IUPAC name of 1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene (CID 28168) is 1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene.
What is the SMILES notation for 1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene?
The canonical SMILES for 1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene is O=[N+]([O-])c1ccccc1CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene?
The InChIKey is YBOZRPPSBVIHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2.
What are the key properties of 1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene?
1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene has a molecular weight of 272.26 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene is sourced from PubChem (CID 28168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).