3-(4-nitrophenyl)-3H-1-benzofuran-2-one

C14H9NO4 — CID 11334299

IUPAC3-(4-nitrophenyl)-3H-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9NO4/c16-14-13(11-3-1-2-4-12(11)19-14)9-5-7-10(8-6-9)15(17)18/h1-8,13H
InChIKeyMQPDUPNNHOGXJJ-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.65
Rot. Bonds2

About 3-(4-nitrophenyl)-3H-1-benzofuran-2-one

3-(4-nitrophenyl)-3H-1-benzofuran-2-one (PubChem CID 11334299) has the molecular formula C14H9NO4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-3H-1-benzofuran-2-one
PubChem CID11334299
Molecular FormulaC14H9NO4
Molecular Weight255.23 g/mol
Exact Mass255.05
IUPAC Name3-(4-nitrophenyl)-3H-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9NO4/c16-14-13(11-3-1-2-4-12(11)19-14)9-5-7-10(8-6-9)15(17)18/h1-8,13H
InChIKeyMQPDUPNNHOGXJJ-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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 3-(4-nitrophenyl)-3H-1-benzofuran-2-one?
The IUPAC name of 3-(4-nitrophenyl)-3H-1-benzofuran-2-one (CID 11334299) is 3-(4-nitrophenyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 3-(4-nitrophenyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 3-(4-nitrophenyl)-3H-1-benzofuran-2-one is O=C1Oc2ccccc2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-3H-1-benzofuran-2-one?
The InChIKey is MQPDUPNNHOGXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4/c16-14-13(11-3-1-2-4-12(11)19-14)9-5-7-10(8-6-9)15(17)18/h1-8,13H.
What are the key properties of 3-(4-nitrophenyl)-3H-1-benzofuran-2-one?
3-(4-nitrophenyl)-3H-1-benzofuran-2-one has a molecular weight of 255.23 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 11334299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).