1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron

C11H6FeO5 — CID 175246431

IUPAC1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron
SMILESO=C(O)C1=C(O)c2ccccc2C(=O)C1=O.[Fe]
InChIInChI=1S/C11H6O5.Fe/c12-8-5-3-1-2-4-6(5)9(13)10(14)7(8)11(15)16;/h1-4,12H,(H,15,16);
InChIKeyUCVBJGBFYTYVFV-UHFFFAOYSA-N
MW274.01 g/mol
LogP0.80
Rot. Bonds1

About 1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron

1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron (PubChem CID 175246431) has the molecular formula C11H6FeO5 and a molecular weight of 274.01 g/mol. Its IUPAC name is 1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron.

Molecular Properties

Compound Name1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron
PubChem CID175246431
Molecular FormulaC11H6FeO5
Molecular Weight274.01 g/mol
Exact Mass273.96
IUPAC Name1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron
SMILESO=C(O)C1=C(O)c2ccccc2C(=O)C1=O.[Fe]
InChIInChI=1S/C11H6O5.Fe/c12-8-5-3-1-2-4-6(5)9(13)10(14)7(8)11(15)16;/h1-4,12H,(H,15,16);
InChIKeyUCVBJGBFYTYVFV-UHFFFAOYSA-N
XLogP0.80
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.01
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxy-3-oxoinden-2-yl)benzoic acid
CID 138601815
N-benzyl-1-hydroxy-3-oxoindene-2-carboxamide
CID 54706590
1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
CID 175371588
anthracene-9,10-dione;phthalic acid
CID 158904853
phenanthrene-9,10-dione
CID 6763
anthracene-9,10-dione;carbamic acid
CID 70556478
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
2-(C,N-diphenylcarbonimidoyl)-3-hydroxyinden-1-one
CID 135687056
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione
CID 67876140
4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione
CID 135784059
1-hydroxy-3-oxoindene-2-carboximidamide
CID 137242051

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron?
The IUPAC name of 1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron (CID 175246431) is 1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron.
What is the SMILES notation for 1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron?
The canonical SMILES for 1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron is O=C(O)C1=C(O)c2ccccc2C(=O)C1=O.[Fe].
What is the InChIKey of 1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron?
The InChIKey is UCVBJGBFYTYVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O5.Fe/c12-8-5-3-1-2-4-6(5)9(13)10(14)7(8)11(15)16;/h1-4,12H,(H,15,16);.
What are the key properties of 1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron?
1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron has a molecular weight of 274.01 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron is sourced from PubChem (CID 175246431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).