3-(3-nitrophenyl)-3H-2-benzofuran-1-one

C14H9NO4 — CID 11065004

IUPAC3-(3-nitrophenyl)-3H-2-benzofuran-1-one
SMILESO=C1OC(c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C14H9NO4/c16-14-12-7-2-1-6-11(12)13(19-14)9-4-3-5-10(8-9)15(17)18/h1-8,13H
InChIKeyDYIINWYJKDUTQX-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.85
Rot. Bonds2

About 3-(3-nitrophenyl)-3H-2-benzofuran-1-one

3-(3-nitrophenyl)-3H-2-benzofuran-1-one (PubChem CID 11065004) has the molecular formula C14H9NO4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3-nitrophenyl)-3H-2-benzofuran-1-one
PubChem CID11065004
Molecular FormulaC14H9NO4
Molecular Weight255.23 g/mol
Exact Mass255.05
IUPAC Name3-(3-nitrophenyl)-3H-2-benzofuran-1-one
SMILESO=C1OC(c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C14H9NO4/c16-14-12-7-2-1-6-11(12)13(19-14)9-4-3-5-10(8-9)15(17)18/h1-8,13H
InChIKeyDYIINWYJKDUTQX-UHFFFAOYSA-N
XLogP2.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.85
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 3-(3-nitrophenyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(3-nitrophenyl)-3H-2-benzofuran-1-one (CID 11065004) is 3-(3-nitrophenyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(3-nitrophenyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(3-nitrophenyl)-3H-2-benzofuran-1-one is O=C1OC(c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 3-(3-nitrophenyl)-3H-2-benzofuran-1-one?
The InChIKey is DYIINWYJKDUTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4/c16-14-12-7-2-1-6-11(12)13(19-14)9-4-3-5-10(8-9)15(17)18/h1-8,13H.
What are the key properties of 3-(3-nitrophenyl)-3H-2-benzofuran-1-one?
3-(3-nitrophenyl)-3H-2-benzofuran-1-one has a molecular weight of 255.23 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 11065004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).