4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate

C16H10NO7- — CID 11984826

IUPAC4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C2\Oc3cc(O)ccc3C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H11NO7/c1-23-13-5-8(4-11(16(13)20)17(21)22)6-14-15(19)10-3-2-9(18)7-12(10)24-14/h2-7,18,20H,1H3/p-1/b14-6-
InChIKeyFYBJHNWSHGPXBI-NSIKDUERSA-M
MW328.26 g/mol
LogP2.00
Rot. Bonds3

About 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate

4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate (PubChem CID 11984826) has the molecular formula C16H10NO7- and a molecular weight of 328.26 g/mol. Its IUPAC name is 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate
PubChem CID11984826
Molecular FormulaC16H10NO7-
Molecular Weight328.26 g/mol
Exact Mass328.05
IUPAC Name4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C2\Oc3cc(O)ccc3C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H11NO7/c1-23-13-5-8(4-11(16(13)20)17(21)22)6-14-15(19)10-3-2-9(18)7-12(10)24-14/h2-7,18,20H,1H3/p-1/b14-6-
InChIKeyFYBJHNWSHGPXBI-NSIKDUERSA-M
XLogP2.00
TPSA121.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4523806
(2Z)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 17476607
(2E)-6-hydroxy-2-[(2-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 24506556
6-hydroxy-2-[(3-methoxy-4-propoxyphenyl)methylidene]-1-benzofuran-3-one
CID 54352699
3-[4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 91944229
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 47241499
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 171131608
[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6533016
4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7115478
6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 71278728

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate (CID 11984826) is 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is FYBJHNWSHGPXBI-NSIKDUERSA-M. The full InChI is InChI=1S/C16H11NO7/c1-23-13-5-8(4-11(16(13)20)17(21)22)6-14-15(19)10-3-2-9(18)7-12(10)24-14/h2-7,18,20H,1H3/p-1/b14-6-.
What are the key properties of 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate?
4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 328.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 11984826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).