methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium)

C15H12N2O2Y4-2 — CID 59400351

IUPACmethyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium)
SMILESCOC(=O)c1[c-]ccc(/N=N/c2cc[c-]c(C)c2)c1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C15H12N2O2.4Y/c1-11-5-3-7-13(9-11)16-17-14-8-4-6-12(10-14)15(18)19-2;;;;/h3-4,7-10H,1-2H3;;;;/q-2;;;;/b17-16+;;;;
InChIKeyZAJIBXDXJAJXHG-PGXCWKBOSA-N
MW607.90 g/mol
LogP3.79
Rot. Bonds3

About methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium)

methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium) (PubChem CID 59400351) has the molecular formula C15H12N2O2Y4-2 and a molecular weight of 607.90 g/mol. Its IUPAC name is methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium).

Molecular Properties

Compound Namemethyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium)
PubChem CID59400351
Molecular FormulaC15H12N2O2Y4-2
Molecular Weight607.90 g/mol
Exact Mass607.71
IUPAC Namemethyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium)
SMILESCOC(=O)c1[c-]ccc(/N=N/c2cc[c-]c(C)c2)c1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C15H12N2O2.4Y/c1-11-5-3-7-13(9-11)16-17-14-8-4-6-12(10-14)15(18)19-2;;;;/h3-4,7-10H,1-2H3;;;;/q-2;;;;/b17-16+;;;;
InChIKeyZAJIBXDXJAJXHG-PGXCWKBOSA-N
XLogP3.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.90
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-methylbenzene-4-id-1-ol;yttrium
CID 59271259
(3-methylbenzene-4-id-1-yl)boronic acid;yttrium
CID 59322369
methyl 4-[(4-acetylphenyl)diazenyl]-2-hydroxybenzoate
CID 142112506
[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
CID 86695989
methyl 4-(sulfinylamino)pyridine-2-carboxylate
CID 129321367
methyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate
CID 74891373
methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794481
methyl 4-chloro-6-methyl-1-benzofuran-2-carboxylate
CID 165469200
methyl 2-benzoyloxy-5-[(4-hydroxyphenyl)diazenyl]benzoate
CID 140971167
dimethylazanide;methyl benzoate;yttrium
CID 59047039
dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate
CID 163970914
methyl 2-(methylamino)-5-nitrosobenzoate
CID 82254168

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium)?
The IUPAC name of methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium) (CID 59400351) is methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium).
What is the SMILES notation for methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium)?
The canonical SMILES for methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium) is COC(=O)c1[c-]ccc(/N=N/c2cc[c-]c(C)c2)c1.[Y].[Y].[Y].[Y].
What is the InChIKey of methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium)?
The InChIKey is ZAJIBXDXJAJXHG-PGXCWKBOSA-N. The full InChI is InChI=1S/C15H12N2O2.4Y/c1-11-5-3-7-13(9-11)16-17-14-8-4-6-12(10-14)15(18)19-2;;;;/h3-4,7-10H,1-2H3;;;;/q-2;;;;/b17-16+;;;;.
What are the key properties of methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium)?
methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium) has a molecular weight of 607.90 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methylbenzene-4-id-1-yl)diazenyl]benzene-6-ide-1-carboxylate;tetrakis(yttrium) is sourced from PubChem (CID 59400351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).