(3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one

C16H11NO6 — CID 11558678

IUPAC(3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one
SMILESCOc1ccc2c(c1)C(=O)O/C2=C/c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11NO6/c1-22-11-3-4-12-13(8-11)16(19)23-15(12)7-9-6-10(18)2-5-14(9)17(20)21/h2-8,18H,1H3/b15-7+
InChIKeyUREFDNKFZLHWAD-VIZOYTHASA-N
MW313.27 g/mol
LogP2.98
Rot. Bonds3

About (3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one

(3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one (PubChem CID 11558678) has the molecular formula C16H11NO6 and a molecular weight of 313.27 g/mol. Its IUPAC name is (3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one
PubChem CID11558678
Molecular FormulaC16H11NO6
Molecular Weight313.27 g/mol
Exact Mass313.06
IUPAC Name(3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one
SMILESCOc1ccc2c(c1)C(=O)O/C2=C/c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11NO6/c1-22-11-3-4-12-13(8-11)16(19)23-15(12)7-9-6-10(18)2-5-14(9)17(20)21/h2-8,18H,1H3/b15-7+
InChIKeyUREFDNKFZLHWAD-VIZOYTHASA-N
XLogP2.98
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
ethane;5-methoxy-2-nitrophenol
CID 143133372
(2E)-6-hydroxy-2-[(2-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 24506556
3-methoxy-4-(5-methoxy-2-nitrophenoxy)phenol
CID 163522418
(3E)-5-(2,4-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 92911971
(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 2256899
4-(furan-2-yl)-3-nitrophenol
CID 168528827
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
3-ethenyl-4-nitrophenol
CID 18352402
(E)-3-(5-methoxy-2-nitrophenyl)prop-2-en-1-ol
CID 101211674
4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 11984826
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one (CID 11558678) is (3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one is COc1ccc2c(c1)C(=O)O/C2=C/c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of (3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one?
The InChIKey is UREFDNKFZLHWAD-VIZOYTHASA-N. The full InChI is InChI=1S/C16H11NO6/c1-22-11-3-4-12-13(8-11)16(19)23-15(12)7-9-6-10(18)2-5-14(9)17(20)21/h2-8,18H,1H3/b15-7+.
What are the key properties of (3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one?
(3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one has a molecular weight of 313.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5-hydroxy-2-nitrophenyl)methylidene]-6-methoxy-2-benzofuran-1-one is sourced from PubChem (CID 11558678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).