ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol

C16H15NO5 — CID 142256358

IUPACethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol
SMILESCC.O=[N+]([O-])c1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIInChI=1S/C14H9NO5.C2H6/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(15(18)19)14(9)20-13;1-2/h1-7,16-17H;1-2H3
InChIKeyIZUITYPFONHPGJ-UHFFFAOYSA-N
MW301.30 g/mol
LogP4.45
Rot. Bonds2

About ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol

ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol (PubChem CID 142256358) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol.

Molecular Properties

Compound Nameethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol
PubChem CID142256358
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Nameethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol
SMILESCC.O=[N+]([O-])c1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIInChI=1S/C14H9NO5.C2H6/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(15(18)19)14(9)20-13;1-2/h1-7,16-17H;1-2H3
InChIKeyIZUITYPFONHPGJ-UHFFFAOYSA-N
XLogP4.45
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 54.45
H-Bond Donors ≤ 52
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 ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol?
The IUPAC name of ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol (CID 142256358) is ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol.
What is the SMILES notation for ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol?
The canonical SMILES for ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol is CC.O=[N+]([O-])c1cc(O)cc2cc(-c3ccc(O)cc3)oc12.
What is the InChIKey of ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol?
The InChIKey is IZUITYPFONHPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5.C2H6/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(15(18)19)14(9)20-13;1-2/h1-7,16-17H;1-2H3.
What are the key properties of ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol?
ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol has a molecular weight of 301.30 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-ol is sourced from PubChem (CID 142256358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).