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

C14H9NO5 — CID 69256611

IUPAC3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one
SMILESO=C1OC(c2ccc(O)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C14H9NO5/c16-12-6-5-8(7-11(12)15(18)19)13-9-3-1-2-4-10(9)14(17)20-13/h1-7,13,16H
InChIKeyACKIYWACUZFXDG-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.56
Rot. Bonds2

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

3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one (PubChem CID 69256611) has the molecular formula C14H9NO5 and a molecular weight of 271.23 g/mol. Its IUPAC name is 3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one
PubChem CID69256611
Molecular FormulaC14H9NO5
Molecular Weight271.23 g/mol
Exact Mass271.05
IUPAC Name3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one
SMILESO=C1OC(c2ccc(O)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C14H9NO5/c16-12-6-5-8(7-11(12)15(18)19)13-9-3-1-2-4-10(9)14(17)20-13/h1-7,13,16H
InChIKeyACKIYWACUZFXDG-UHFFFAOYSA-N
XLogP2.56
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
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-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one (CID 69256611) is 3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one is O=C1OC(c2ccc(O)c([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one?
The InChIKey is ACKIYWACUZFXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5/c16-12-6-5-8(7-11(12)15(18)19)13-9-3-1-2-4-10(9)14(17)20-13/h1-7,13,16H.
What are the key properties of 3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one?
3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one has a molecular weight of 271.23 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-nitrophenyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 69256611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).