2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium

C15H12Cl4N2NbO — CID 135997432

IUPAC2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium
SMILESCl[Nb](Cl)(Cl)Cl.[C-]#[N+]c1cccc(/N=C/c2cccc(C)c2O)c1
InChIInChI=1S/C15H12N2O.4ClH.Nb/c1-11-5-3-6-12(15(11)18)10-17-14-8-4-7-13(9-14)16-2;;;;;/h3-10,18H,1H3;4*1H;/q;;;;;+4/p-4/b17-10+;;;;;
InChIKeyQOWDNSKATODLBX-TYCXPQSBSA-J
MW470.99 g/mol
LogP6.76
Rot. Bonds2

About 2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium

2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium (PubChem CID 135997432) has the molecular formula C15H12Cl4N2NbO and a molecular weight of 470.99 g/mol. Its IUPAC name is 2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium.

Molecular Properties

Compound Name2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium
PubChem CID135997432
Molecular FormulaC15H12Cl4N2NbO
Molecular Weight470.99 g/mol
Exact Mass468.88
IUPAC Name2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium
SMILESCl[Nb](Cl)(Cl)Cl.[C-]#[N+]c1cccc(/N=C/c2cccc(C)c2O)c1
InChIInChI=1S/C15H12N2O.4ClH.Nb/c1-11-5-3-6-12(15(11)18)10-17-14-8-4-7-13(9-14)16-2;;;;;/h3-10,18H,1H3;4*1H;/q;;;;;+4/p-4/b17-10+;;;;;
InChIKeyQOWDNSKATODLBX-TYCXPQSBSA-J
XLogP6.76
TPSA36.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.99
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dichlorozirconium;2-methyl-6-(phenyliminomethyl)phenol
CID 174611638
2-methyl-6-[[4-(4-phenylphenyl)phenyl]iminomethyl]phenol
CID 135997411
carbanide;chromium;2-methyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135967147
2-[[4-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-6-methylphenol
CID 137256616
2-methyl-6-[(E)-pyrimidin-2-yliminomethyl]phenol;trichlorotantalum
CID 135967215
2-methyl-6-[(E)-1,3,5-triazin-2-yliminomethyl]phenol
CID 135967228
2-[(4-chloro-3-methylphenyl)iminomethyl]phenol
CID 135657353
2-methyl-6-(naphthalen-2-yliminomethyl)phenol;2-methyl-6-[(2,4,6-triphenylphenyl)iminomethyl]phenol
CID 136654254
2-[(4-bromo-3-chlorophenyl)iminomethyl]-6-methoxyphenol
CID 681274
methyl N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]carbamate
CID 135578391
2-methyl-6-[(2-methyl-6-methylsulfanylphenyl)iminomethyl]phenol
CID 164862973
2-methoxy-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4219570

Frequently Asked Questions

What is the IUPAC name of 2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium?
The IUPAC name of 2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium (CID 135997432) is 2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium.
What is the SMILES notation for 2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium?
The canonical SMILES for 2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium is Cl[Nb](Cl)(Cl)Cl.[C-]#[N+]c1cccc(/N=C/c2cccc(C)c2O)c1.
What is the InChIKey of 2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium?
The InChIKey is QOWDNSKATODLBX-TYCXPQSBSA-J. The full InChI is InChI=1S/C15H12N2O.4ClH.Nb/c1-11-5-3-6-12(15(11)18)10-17-14-8-4-7-13(9-14)16-2;;;;;/h3-10,18H,1H3;4*1H;/q;;;;;+4/p-4/b17-10+;;;;;.
What are the key properties of 2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium?
2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium has a molecular weight of 470.99 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-isocyanophenyl)iminomethyl]-6-methylphenol;tetrachloroniobium is sourced from PubChem (CID 135997432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).