(2,2-dinitro-1-phenylethyl)benzene

C14H12N2O4 — CID 2296060

IUPAC(2,2-dinitro-1-phenylethyl)benzene
SMILESO=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c17-15(18)14(16(19)20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyXKBQULRKZMVJLD-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.70
Rot. Bonds5

About (2,2-dinitro-1-phenylethyl)benzene

(2,2-dinitro-1-phenylethyl)benzene (PubChem CID 2296060) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (2,2-dinitro-1-phenylethyl)benzene.

Molecular Properties

Compound Name(2,2-dinitro-1-phenylethyl)benzene
PubChem CID2296060
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(2,2-dinitro-1-phenylethyl)benzene
SMILESO=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c17-15(18)14(16(19)20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyXKBQULRKZMVJLD-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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'}

Analyze (2,2-dinitro-1-phenylethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-dinitro-1-phenylethyl)benzene?
The IUPAC name of (2,2-dinitro-1-phenylethyl)benzene (CID 2296060) is (2,2-dinitro-1-phenylethyl)benzene.
What is the SMILES notation for (2,2-dinitro-1-phenylethyl)benzene?
The canonical SMILES for (2,2-dinitro-1-phenylethyl)benzene is O=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2,2-dinitro-1-phenylethyl)benzene?
The InChIKey is XKBQULRKZMVJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-15(18)14(16(19)20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H.
What are the key properties of (2,2-dinitro-1-phenylethyl)benzene?
(2,2-dinitro-1-phenylethyl)benzene has a molecular weight of 272.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dinitro-1-phenylethyl)benzene is sourced from PubChem (CID 2296060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).