[cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate

C15H12N4O4 — CID 175842723

IUPAC[cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate
SMILESCc1cc(C)c(C(OC#N)OC#N)c(C)c1C(OC#N)OC#N
InChIInChI=1S/C15H12N4O4/c1-9-4-10(2)13(15(22-7-18)23-8-19)11(3)12(9)14(20-5-16)21-6-17/h4,14-15H,1-3H3
InChIKeyIXYAVTYKIZTUJG-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.60
Rot. Bonds6

About [cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate

[cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate (PubChem CID 175842723) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is [cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate.

Molecular Properties

Compound Name[cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate
PubChem CID175842723
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name[cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate
SMILESCc1cc(C)c(C(OC#N)OC#N)c(C)c1C(OC#N)OC#N
InChIInChI=1S/C15H12N4O4/c1-9-4-10(2)13(15(22-7-18)23-8-19)11(3)12(9)14(20-5-16)21-6-17/h4,14-15H,1-3H3
InChIKeyIXYAVTYKIZTUJG-UHFFFAOYSA-N
XLogP2.60
TPSA132.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile
CID 116851070
2-chloro-2-(2,3,5,6-tetramethylphenyl)acetonitrile
CID 134893755
ethane;1,2,5-trimethyl-3,4-di(propan-2-yl)benzene
CID 90692106
2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile
CID 84771185
2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile
CID 83085995
2-(2-methoxy-4,6-dimethylphenyl)-2-(methylamino)acetonitrile
CID 116955039
4-(2,3,5,6-tetramethylphenyl)pentanenitrile
CID 83941445
2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833524
ethane;methane;1,2,4,5-tetramethylbenzene
CID 144520627
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
4-(dimethylamino)-4-(2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116910149

Frequently Asked Questions

What is the IUPAC name of [cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate?
The IUPAC name of [cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate (CID 175842723) is [cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate.
What is the SMILES notation for [cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate?
The canonical SMILES for [cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate is Cc1cc(C)c(C(OC#N)OC#N)c(C)c1C(OC#N)OC#N.
What is the InChIKey of [cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate?
The InChIKey is IXYAVTYKIZTUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-9-4-10(2)13(15(22-7-18)23-8-19)11(3)12(9)14(20-5-16)21-6-17/h4,14-15H,1-3H3.
What are the key properties of [cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate?
[cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate has a molecular weight of 312.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [cyanato-[3-(dicyanatomethyl)-2,4,6-trimethylphenyl]methyl] cyanate is sourced from PubChem (CID 175842723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).