4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate

C16H14NO7- — CID 163117451

IUPAC4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate
SMILESCOc1ccc2c(c1OC)C(=O)OC2c1cc(N(O)O)ccc1[O-]
InChIInChI=1S/C16H15NO7/c1-22-12-6-4-9-13(15(12)23-2)16(19)24-14(9)10-7-8(17(20)21)3-5-11(10)18/h3-7,14,18,20-21H,1-2H3/p-1
InChIKeyAXPGBAZTFDUSIA-UHFFFAOYSA-M
MW332.29 g/mol
LogP1.62
Rot. Bonds4

About 4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate

4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate (PubChem CID 163117451) has the molecular formula C16H14NO7- and a molecular weight of 332.29 g/mol. Its IUPAC name is 4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate.

Molecular Properties

Compound Name4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate
PubChem CID163117451
Molecular FormulaC16H14NO7-
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate
SMILESCOc1ccc2c(c1OC)C(=O)OC2c1cc(N(O)O)ccc1[O-]
InChIInChI=1S/C16H15NO7/c1-22-12-6-4-9-13(15(12)23-2)16(19)24-14(9)10-7-8(17(20)21)3-5-11(10)18/h3-7,14,18,20-21H,1-2H3/p-1
InChIKeyAXPGBAZTFDUSIA-UHFFFAOYSA-M
XLogP1.62
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3872711
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
CID 40920868
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
5-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 929149
(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057012
(3R)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057011
2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate
CID 7391963
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7574660
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
(3S)-6,7-dimethoxy-3-morpholin-4-ium-4-yl-3H-2-benzofuran-1-one
CID 7038493

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate?
The IUPAC name of 4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate (CID 163117451) is 4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate.
What is the SMILES notation for 4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate?
The canonical SMILES for 4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate is COc1ccc2c(c1OC)C(=O)OC2c1cc(N(O)O)ccc1[O-].
What is the InChIKey of 4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate?
The InChIKey is AXPGBAZTFDUSIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO7/c1-22-12-6-4-9-13(15(12)23-2)16(19)24-14(9)10-7-8(17(20)21)3-5-11(10)18/h3-7,14,18,20-21H,1-2H3/p-1.
What are the key properties of 4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate?
4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate has a molecular weight of 332.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)-2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)phenolate is sourced from PubChem (CID 163117451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).