2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium

C9H5O4Y-3 — CID 59378860

IUPAC2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium
SMILESCc1cc(C(=O)[O-])[c-]cc1C(=O)[O-].[Y]
InChIInChI=1S/C9H7O4.Y/c1-5-4-6(8(10)11)2-3-7(5)9(12)13;/h3-4H,1H3,(H,10,11)(H,12,13);/q-1;/p-2
InChIKeyIAWKNSAMUOLMJL-UHFFFAOYSA-L
MW266.04 g/mol
LogP-1.48
Rot. Bonds2

About 2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium

2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium (PubChem CID 59378860) has the molecular formula C9H5O4Y-3 and a molecular weight of 266.04 g/mol. Its IUPAC name is 2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium.

Molecular Properties

Compound Name2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium
PubChem CID59378860
Molecular FormulaC9H5O4Y-3
Molecular Weight266.04 g/mol
Exact Mass265.93
IUPAC Name2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium
SMILESCc1cc(C(=O)[O-])[c-]cc1C(=O)[O-].[Y]
InChIInChI=1S/C9H7O4.Y/c1-5-4-6(8(10)11)2-3-7(5)9(12)13;/h3-4H,1H3,(H,10,11)(H,12,13);/q-1;/p-2
InChIKeyIAWKNSAMUOLMJL-UHFFFAOYSA-L
XLogP-1.48
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-chloro-2,5-dimethylbenzoate
CID 141218473
indium(3+);tris(2,3,5-trimethylbenzoate)
CID 22604763
sodium 2-carboxy-4-chloro-5-methylbenzoate
CID 169225016
sodium 2,3,4,5-tetramethylbenzoate
CID 139724708
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
2-methyl-4-phenylbenzoate
CID 21114953
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
lithium 4,6-dimethylquinoline-8-carboxylate
CID 118691351
potassium 2-iodo-3,4,5-trimethylbenzoate
CID 141158453
dipotassium;4-methylphthalate
CID 140576906
5-chloro-2,4-dimethylbenzoyl chloride
CID 82633624

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium?
The IUPAC name of 2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium (CID 59378860) is 2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium.
What is the SMILES notation for 2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium?
The canonical SMILES for 2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium is Cc1cc(C(=O)[O-])[c-]cc1C(=O)[O-].[Y].
What is the InChIKey of 2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium?
The InChIKey is IAWKNSAMUOLMJL-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7O4.Y/c1-5-4-6(8(10)11)2-3-7(5)9(12)13;/h3-4H,1H3,(H,10,11)(H,12,13);/q-1;/p-2.
What are the key properties of 2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium?
2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium has a molecular weight of 266.04 g/mol, XLogP of -1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium is sourced from PubChem (CID 59378860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).