bis(2-carboxy-3-hydroxyphenolate);iron(2+)

C14H10FeO8 — CID 160551769

IUPACbis(2-carboxy-3-hydroxyphenolate);iron(2+)
SMILESO=C(O)c1c([O-])cccc1O.O=C(O)c1c([O-])cccc1O.[Fe+2]
InChIInChI=1S/2C7H6O4.Fe/c2*8-4-2-1-3-5(9)6(4)7(10)11;/h2*1-3,8-9H,(H,10,11);/q;;+2/p-2
InChIKeyQYEBFKKTIRCMHM-UHFFFAOYSA-L
MW362.07 g/mol
LogP0.33
Rot. Bonds2

About bis(2-carboxy-3-hydroxyphenolate);iron(2+)

bis(2-carboxy-3-hydroxyphenolate);iron(2+) (PubChem CID 160551769) has the molecular formula C14H10FeO8 and a molecular weight of 362.07 g/mol. Its IUPAC name is bis(2-carboxy-3-hydroxyphenolate);iron(2+).

Molecular Properties

Compound Namebis(2-carboxy-3-hydroxyphenolate);iron(2+)
PubChem CID160551769
Molecular FormulaC14H10FeO8
Molecular Weight362.07 g/mol
Exact Mass361.97
IUPAC Namebis(2-carboxy-3-hydroxyphenolate);iron(2+)
SMILESO=C(O)c1c([O-])cccc1O.O=C(O)c1c([O-])cccc1O.[Fe+2]
InChIInChI=1S/2C7H6O4.Fe/c2*8-4-2-1-3-5(9)6(4)7(10)11;/h2*1-3,8-9H,(H,10,11);/q;;+2/p-2
InChIKeyQYEBFKKTIRCMHM-UHFFFAOYSA-L
XLogP0.33
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.07
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-carboxy-3-hydroxyphenolate
CID 54676638
2,6-dihydroxybenzoic acid;hydrate
CID 169225453
3-tert-butyl-2-carboxyphenolate
CID 54716567
2-hydroxy-6-(triazol-2-yl)benzoic acid
CID 84672925
2-(2-carboxy-3-hydroxyphenoxy)-6-hydroxybenzoic acid
CID 18628402
2-carboxyoxy-6-hydroxybenzoic acid
CID 18430416
zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid
CID 102209801
zinc;2-hydroxy-6-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]benzoic acid;2-oxido-6-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]benzoate
CID 101328678
6-carboxy-7-hydroxynaphthalen-1-olate
CID 54694260
sodium 2-carboxy-3-tetradecylphenolate
CID 101311322
2-anilino-6-hydroxybenzoic acid
CID 154369183
2-hydroxy-6-(2-methylpentan-2-yl)benzoic acid
CID 163862555

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxy-3-hydroxyphenolate);iron(2+)?
The IUPAC name of bis(2-carboxy-3-hydroxyphenolate);iron(2+) (CID 160551769) is bis(2-carboxy-3-hydroxyphenolate);iron(2+).
What is the SMILES notation for bis(2-carboxy-3-hydroxyphenolate);iron(2+)?
The canonical SMILES for bis(2-carboxy-3-hydroxyphenolate);iron(2+) is O=C(O)c1c([O-])cccc1O.O=C(O)c1c([O-])cccc1O.[Fe+2].
What is the InChIKey of bis(2-carboxy-3-hydroxyphenolate);iron(2+)?
The InChIKey is QYEBFKKTIRCMHM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O4.Fe/c2*8-4-2-1-3-5(9)6(4)7(10)11;/h2*1-3,8-9H,(H,10,11);/q;;+2/p-2.
What are the key properties of bis(2-carboxy-3-hydroxyphenolate);iron(2+)?
bis(2-carboxy-3-hydroxyphenolate);iron(2+) has a molecular weight of 362.07 g/mol, XLogP of 0.33, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxy-3-hydroxyphenolate);iron(2+) is sourced from PubChem (CID 160551769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).