2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile

C20H14N2O3 — CID 56925957

IUPAC2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile
SMILESN#CC(Oc1ccccc1)(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H14N2O3/c21-15-20(16-9-3-1-4-10-16,25-17-11-5-2-6-12-17)18-13-7-8-14-19(18)22(23)24/h1-14H
InChIKeyPYNBFINWXVTQDY-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.44
Rot. Bonds5

About 2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile

2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile (PubChem CID 56925957) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile
PubChem CID56925957
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile
SMILESN#CC(Oc1ccccc1)(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H14N2O3/c21-15-20(16-9-3-1-4-10-16,25-17-11-5-2-6-12-17)18-13-7-8-14-19(18)22(23)24/h1-14H
InChIKeyPYNBFINWXVTQDY-UHFFFAOYSA-N
XLogP4.44
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.44
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 2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile?
The IUPAC name of 2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile (CID 56925957) is 2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile.
What is the SMILES notation for 2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile?
The canonical SMILES for 2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile is N#CC(Oc1ccccc1)(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile?
The InChIKey is PYNBFINWXVTQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c21-15-20(16-9-3-1-4-10-16,25-17-11-5-2-6-12-17)18-13-7-8-14-19(18)22(23)24/h1-14H.
What are the key properties of 2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile?
2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile has a molecular weight of 330.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile is sourced from PubChem (CID 56925957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).