2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum

C12H11Cl3N3OTa — CID 135967215

IUPAC2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum
SMILESCc1cccc(/C=N/c2ncccn2)c1O.Cl[Ta](Cl)Cl
InChIInChI=1S/C12H11N3O.3ClH.Ta/c1-9-4-2-5-10(11(9)16)8-15-12-13-6-3-7-14-12;;;;/h2-8,16H,1H3;3*1H;/q;;;;+3/p-3/b15-8+;;;;
InChIKeyVRKUFRBUVUIWOS-BWUXSGITSA-K
MW500.55 g/mol
LogP4.31
Rot. Bonds2

About 2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum

2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum (PubChem CID 135967215) has the molecular formula C12H11Cl3N3OTa and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum.

Molecular Properties

Compound Name2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum
PubChem CID135967215
Molecular FormulaC12H11Cl3N3OTa
Molecular Weight500.55 g/mol
Exact Mass498.94
IUPAC Name2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum
SMILESCc1cccc(/C=N/c2ncccn2)c1O.Cl[Ta](Cl)Cl
InChIInChI=1S/C12H11N3O.3ClH.Ta/c1-9-4-2-5-10(11(9)16)8-15-12-13-6-3-7-14-12;;;;/h2-8,16H,1H3;3*1H;/q;;;;+3/p-3/b15-8+;;;;
InChIKeyVRKUFRBUVUIWOS-BWUXSGITSA-K
XLogP4.31
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[(E)-1,3,5-triazin-2-yliminomethyl]phenol
CID 135967228
dichlorozirconium;2-methyl-6-(phenyliminomethyl)phenol
CID 174611638
carbanide;chromium;2-methyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135967147
2-methyl-6-[[4-(4-phenylphenyl)phenyl]iminomethyl]phenol
CID 135997411
2-methoxy-6-[(3-methyl-2-pyridinyl)iminomethyl]phenol
CID 564866
2-methyl-6-[(2-methyl-6-methylsulfanylphenyl)iminomethyl]phenol
CID 164862973
dichlorozirconium;2-[3-[(2-hydroxy-3-methylphenyl)methylideneamino]propyliminomethyl]-6-methylphenol
CID 135997406
2-(1,2-dihydroacenaphthylen-5-yliminomethyl)-6-methylphenol
CID 1224312
2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium
CID 135997432
2-[[4-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-6-methylphenol
CID 137256616
2-[(2,6-dimethylphenyl)iminomethyl]-6-ethoxyphenol
CID 135657455
2-[(E)-diphenylphosphinothioyliminomethyl]-6-methylphenol
CID 137300549

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum?
The IUPAC name of 2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum (CID 135967215) is 2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum.
What is the SMILES notation for 2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum?
The canonical SMILES for 2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum is Cc1cccc(/C=N/c2ncccn2)c1O.Cl[Ta](Cl)Cl.
What is the InChIKey of 2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum?
The InChIKey is VRKUFRBUVUIWOS-BWUXSGITSA-K. The full InChI is InChI=1S/C12H11N3O.3ClH.Ta/c1-9-4-2-5-10(11(9)16)8-15-12-13-6-3-7-14-12;;;;/h2-8,16H,1H3;3*1H;/q;;;;+3/p-3/b15-8+;;;;.
What are the key properties of 2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum?
2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum has a molecular weight of 500.55 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum is sourced from PubChem (CID 135967215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).