(2-nitro-3-phenylprop-2-enyl) acetate

C11H11NO4 — CID 583596

IUPAC(2-nitro-3-phenylprop-2-enyl) acetate
SMILESCC(=O)OCC(=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyABUCXZPWLZXBBB-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.87
Rot. Bonds4

About (2-nitro-3-phenylprop-2-enyl) acetate

(2-nitro-3-phenylprop-2-enyl) acetate (PubChem CID 583596) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2-nitro-3-phenylprop-2-enyl) acetate.

Molecular Properties

Compound Name(2-nitro-3-phenylprop-2-enyl) acetate
PubChem CID583596
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(2-nitro-3-phenylprop-2-enyl) acetate
SMILESCC(=O)OCC(=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyABUCXZPWLZXBBB-UHFFFAOYSA-N
XLogP1.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.87
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-3-phenylprop-2-enyl) acetate?
The IUPAC name of (2-nitro-3-phenylprop-2-enyl) acetate (CID 583596) is (2-nitro-3-phenylprop-2-enyl) acetate.
What is the SMILES notation for (2-nitro-3-phenylprop-2-enyl) acetate?
The canonical SMILES for (2-nitro-3-phenylprop-2-enyl) acetate is CC(=O)OCC(=Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (2-nitro-3-phenylprop-2-enyl) acetate?
The InChIKey is ABUCXZPWLZXBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of (2-nitro-3-phenylprop-2-enyl) acetate?
(2-nitro-3-phenylprop-2-enyl) acetate has a molecular weight of 221.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-3-phenylprop-2-enyl) acetate is sourced from PubChem (CID 583596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).