cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+)

C17H14FeO2 — CID 50918245

IUPACcyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+)
SMILESO=C(O)c1cccc(-c2cc[cH-]c2)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C12H9O2.C5H5.Fe/c13-12(14)11-7-3-6-10(8-11)9-4-1-2-5-9;1-2-4-5-3-1;/h1-8H,(H,13,14);1-5H;/q2*-1;+2
InChIKeySIWCMXCJLZIVGZ-UHFFFAOYSA-N
MW306.14 g/mol
LogP4.17
Rot. Bonds2

About cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+)

cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+) (PubChem CID 50918245) has the molecular formula C17H14FeO2 and a molecular weight of 306.14 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+)
PubChem CID50918245
Molecular FormulaC17H14FeO2
Molecular Weight306.14 g/mol
Exact Mass306.03
IUPAC Namecyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+)
SMILESO=C(O)c1cccc(-c2cc[cH-]c2)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C12H9O2.C5H5.Fe/c13-12(14)11-7-3-6-10(8-11)9-4-1-2-5-9;1-2-4-5-3-1;/h1-8H,(H,13,14);1-5H;/q2*-1;+2
InChIKeySIWCMXCJLZIVGZ-UHFFFAOYSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopenta-1,4-dien-1-ylbenzoic acid
CID 25036890
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+) (CID 50918245) is cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+) is O=C(O)c1cccc(-c2cc[cH-]c2)c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+)?
The InChIKey is SIWCMXCJLZIVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9O2.C5H5.Fe/c13-12(14)11-7-3-6-10(8-11)9-4-1-2-5-9;1-2-4-5-3-1;/h1-8H,(H,13,14);1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+)?
cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+) has a molecular weight of 306.14 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+) is sourced from PubChem (CID 50918245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).