(2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one

C15H9NO5 — CID 940606

IUPAC(2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc21
InChIInChI=1S/C15H9NO5/c17-11-5-6-12-13(8-11)21-14(15(12)18)7-9-1-3-10(4-2-9)16(19)20/h1-8,17H/b14-7-
InChIKeySJNIVFZEKRLLEP-AUWJEWJLSA-N
MW283.24 g/mol
LogP2.92
Rot. Bonds2

About (2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one

(2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 940606) has the molecular formula C15H9NO5 and a molecular weight of 283.24 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
PubChem CID940606
Molecular FormulaC15H9NO5
Molecular Weight283.24 g/mol
Exact Mass283.05
IUPAC Name(2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc21
InChIInChI=1S/C15H9NO5/c17-11-5-6-12-13(8-11)21-14(15(12)18)7-9-1-3-10(4-2-9)16(19)20/h1-8,17H/b14-7-
InChIKeySJNIVFZEKRLLEP-AUWJEWJLSA-N
XLogP2.92
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one (CID 940606) is (2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc21.
What is the InChIKey of (2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is SJNIVFZEKRLLEP-AUWJEWJLSA-N. The full InChI is InChI=1S/C15H9NO5/c17-11-5-6-12-13(8-11)21-14(15(12)18)7-9-1-3-10(4-2-9)16(19)20/h1-8,17H/b14-7-.
What are the key properties of (2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
(2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 283.24 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 940606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).