3,3-dinitro-2,2-diphenylpropanenitrile

C15H11N3O4 — CID 101034284

IUPAC3,3-dinitro-2,2-diphenylpropanenitrile
SMILESN#CC(c1ccccc1)(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4/c16-11-15(12-7-3-1-4-8-12,13-9-5-2-6-10-13)14(17(19)20)18(21)22/h1-10,14H
InChIKeyMMAQQNDXOKKBPR-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.38
Rot. Bonds5

About 3,3-dinitro-2,2-diphenylpropanenitrile

3,3-dinitro-2,2-diphenylpropanenitrile (PubChem CID 101034284) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3,3-dinitro-2,2-diphenylpropanenitrile.

Molecular Properties

Compound Name3,3-dinitro-2,2-diphenylpropanenitrile
PubChem CID101034284
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name3,3-dinitro-2,2-diphenylpropanenitrile
SMILESN#CC(c1ccccc1)(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4/c16-11-15(12-7-3-1-4-8-12,13-9-5-2-6-10-13)14(17(19)20)18(21)22/h1-10,14H
InChIKeyMMAQQNDXOKKBPR-UHFFFAOYSA-N
XLogP2.38
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,3-dinitro-2,2-diphenylpropanenitrile?
The IUPAC name of 3,3-dinitro-2,2-diphenylpropanenitrile (CID 101034284) is 3,3-dinitro-2,2-diphenylpropanenitrile.
What is the SMILES notation for 3,3-dinitro-2,2-diphenylpropanenitrile?
The canonical SMILES for 3,3-dinitro-2,2-diphenylpropanenitrile is N#CC(c1ccccc1)(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3,3-dinitro-2,2-diphenylpropanenitrile?
The InChIKey is MMAQQNDXOKKBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c16-11-15(12-7-3-1-4-8-12,13-9-5-2-6-10-13)14(17(19)20)18(21)22/h1-10,14H.
What are the key properties of 3,3-dinitro-2,2-diphenylpropanenitrile?
3,3-dinitro-2,2-diphenylpropanenitrile has a molecular weight of 297.27 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dinitro-2,2-diphenylpropanenitrile is sourced from PubChem (CID 101034284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).