(2-nitro-1,1-diphenylpropyl) acetate

C17H17NO4 — CID 134984286

IUPAC(2-nitro-1,1-diphenylpropyl) acetate
SMILESCC(=O)OC(c1ccccc1)(c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C17H17NO4/c1-13(18(20)21)17(22-14(2)19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13H,1-2H3
InChIKeyHUNQRKUEXRUDBD-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.16
Rot. Bonds5

About (2-nitro-1,1-diphenylpropyl) acetate

(2-nitro-1,1-diphenylpropyl) acetate (PubChem CID 134984286) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2-nitro-1,1-diphenylpropyl) acetate.

Molecular Properties

Compound Name(2-nitro-1,1-diphenylpropyl) acetate
PubChem CID134984286
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(2-nitro-1,1-diphenylpropyl) acetate
SMILESCC(=O)OC(c1ccccc1)(c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C17H17NO4/c1-13(18(20)21)17(22-14(2)19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13H,1-2H3
InChIKeyHUNQRKUEXRUDBD-UHFFFAOYSA-N
XLogP3.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.16
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-nitro-1,1-diphenylpropyl) acetate?
The IUPAC name of (2-nitro-1,1-diphenylpropyl) acetate (CID 134984286) is (2-nitro-1,1-diphenylpropyl) acetate.
What is the SMILES notation for (2-nitro-1,1-diphenylpropyl) acetate?
The canonical SMILES for (2-nitro-1,1-diphenylpropyl) acetate is CC(=O)OC(c1ccccc1)(c1ccccc1)C(C)[N+](=O)[O-].
What is the InChIKey of (2-nitro-1,1-diphenylpropyl) acetate?
The InChIKey is HUNQRKUEXRUDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-13(18(20)21)17(22-14(2)19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13H,1-2H3.
What are the key properties of (2-nitro-1,1-diphenylpropyl) acetate?
(2-nitro-1,1-diphenylpropyl) acetate has a molecular weight of 299.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1,1-diphenylpropyl) acetate is sourced from PubChem (CID 134984286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).