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

C15H9NO6 — CID 4523806

IUPAC6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)Oc2cc(O)ccc21
InChIInChI=1S/C15H9NO6/c17-9-2-3-10-13(7-9)22-14(15(10)19)6-8-1-4-12(18)11(5-8)16(20)21/h1-7,17-18H
InChIKeyVXXYXZZVKUPRSD-UHFFFAOYSA-N
MW299.24 g/mol
LogP2.62
Rot. Bonds2

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

6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 4523806) has the molecular formula C15H9NO6 and a molecular weight of 299.24 g/mol. Its IUPAC name is 6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one
PubChem CID4523806
Molecular FormulaC15H9NO6
Molecular Weight299.24 g/mol
Exact Mass299.04
IUPAC Name6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)Oc2cc(O)ccc21
InChIInChI=1S/C15H9NO6/c17-9-2-3-10-13(7-9)22-14(15(10)19)6-8-1-4-12(18)11(5-8)16(20)21/h1-7,17-18H
InChIKeyVXXYXZZVKUPRSD-UHFFFAOYSA-N
XLogP2.62
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-6-hydroxy-2-[(2-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 24506556
4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 11984826
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 47241499
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 941626
2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 171131608
6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 71278728
6-hydroxy-2-[(4-hydroxynaphthalen-1-yl)methylidene]-1-benzofuran-3-one
CID 175976907
(2Z)-2-[(2-aminopyrimidin-5-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 163286903
(2Z)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 17476607
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
6-hydroxy-2-[(3-methoxy-4-propoxyphenyl)methylidene]-1-benzofuran-3-one
CID 54352699
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 908039

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one (CID 4523806) is 6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one is O=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)Oc2cc(O)ccc21.
What is the InChIKey of 6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is VXXYXZZVKUPRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO6/c17-9-2-3-10-13(7-9)22-14(15(10)19)6-8-1-4-12(18)11(5-8)16(20)21/h1-7,17-18H.
What are the key properties of 6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one?
6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 299.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4523806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).