cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium

C14H13O4Zr- — CID 174381358

IUPACcyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium
SMILESCc1c(C(=O)O)cccc1C(=O)O.[C-]1=CC=CC1.[Zr]
InChIInChI=1S/C9H8O4.C5H5.Zr/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-4-5-3-1;/h2-4H,1H3,(H,10,11)(H,12,13);1-3H,4H2;/q;-1;
InChIKeyOVKNDOAIRGINLJ-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.69
Rot. Bonds2

About cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium

cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium (PubChem CID 174381358) has the molecular formula C14H13O4Zr- and a molecular weight of 336.48 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium
PubChem CID174381358
Molecular FormulaC14H13O4Zr-
Molecular Weight336.48 g/mol
Exact Mass334.99
IUPAC Namecyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium
SMILESCc1c(C(=O)O)cccc1C(=O)O.[C-]1=CC=CC1.[Zr]
InChIInChI=1S/C9H8O4.C5H5.Zr/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-4-5-3-1;/h2-4H,1H3,(H,10,11)(H,12,13);1-3H,4H2;/q;-1;
InChIKeyOVKNDOAIRGINLJ-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
benzoic acid;carbanide;cyclopenta-1,3-diene;titanium
CID 173275029
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride
CID 87146569
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol
CID 161273560
1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)
CID 158996763
bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+)
CID 18521262

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium?
The IUPAC name of cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium (CID 174381358) is cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium.
What is the SMILES notation for cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium?
The canonical SMILES for cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium is Cc1c(C(=O)O)cccc1C(=O)O.[C-]1=CC=CC1.[Zr].
What is the InChIKey of cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium?
The InChIKey is OVKNDOAIRGINLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C5H5.Zr/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-4-5-3-1;/h2-4H,1H3,(H,10,11)(H,12,13);1-3H,4H2;/q;-1;.
What are the key properties of cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium?
cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium has a molecular weight of 336.48 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium is sourced from PubChem (CID 174381358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).