(4-nitrophenyl) 2-phenylacetate

C14H11NO4 — CID 532302

IUPAC(4-nitrophenyl) 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO4/c16-14(10-11-4-2-1-3-5-11)19-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2
InChIKeySSYHGZXPSAYXLS-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.74
Rot. Bonds4

About (4-nitrophenyl) 2-phenylacetate

(4-nitrophenyl) 2-phenylacetate (PubChem CID 532302) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (4-nitrophenyl) 2-phenylacetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-phenylacetate
PubChem CID532302
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name(4-nitrophenyl) 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO4/c16-14(10-11-4-2-1-3-5-11)19-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2
InChIKeySSYHGZXPSAYXLS-UHFFFAOYSA-N
XLogP2.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.74
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-phenylacetate?
The IUPAC name of (4-nitrophenyl) 2-phenylacetate (CID 532302) is (4-nitrophenyl) 2-phenylacetate.
What is the SMILES notation for (4-nitrophenyl) 2-phenylacetate?
The canonical SMILES for (4-nitrophenyl) 2-phenylacetate is O=C(Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-phenylacetate?
The InChIKey is SSYHGZXPSAYXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-14(10-11-4-2-1-3-5-11)19-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2.
What are the key properties of (4-nitrophenyl) 2-phenylacetate?
(4-nitrophenyl) 2-phenylacetate has a molecular weight of 257.25 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-phenylacetate is sourced from PubChem (CID 532302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).