[3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate

C16H13NO5 — CID 3918677

IUPAC[3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate
SMILESCC(=O)OC1(c2ccc([N+](=O)[O-])cc2)COc2ccccc21
InChIInChI=1S/C16H13NO5/c1-11(18)22-16(10-21-15-5-3-2-4-14(15)16)12-6-8-13(9-7-12)17(19)20/h2-9H,10H2,1H3
InChIKeyJNLLOCRLTRWBPO-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.79
Rot. Bonds3

About [3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate

[3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate (PubChem CID 3918677) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate
PubChem CID3918677
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name[3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate
SMILESCC(=O)OC1(c2ccc([N+](=O)[O-])cc2)COc2ccccc21
InChIInChI=1S/C16H13NO5/c1-11(18)22-16(10-21-15-5-3-2-4-14(15)16)12-6-8-13(9-7-12)17(19)20/h2-9H,10H2,1H3
InChIKeyJNLLOCRLTRWBPO-UHFFFAOYSA-N
XLogP2.79
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate?
The IUPAC name of [3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate (CID 3918677) is [3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate?
The canonical SMILES for [3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate is CC(=O)OC1(c2ccc([N+](=O)[O-])cc2)COc2ccccc21.
What is the InChIKey of [3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate?
The InChIKey is JNLLOCRLTRWBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-11(18)22-16(10-21-15-5-3-2-4-14(15)16)12-6-8-13(9-7-12)17(19)20/h2-9H,10H2,1H3.
What are the key properties of [3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate?
[3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate has a molecular weight of 299.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-2H-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 3918677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).