[4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate

C16H12N2O — CID 143263241

IUPAC[4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate
SMILESCc1ccc(C#N)c(Cc2ccc(OC#N)cc2)c1
InChIInChI=1S/C16H12N2O/c1-12-2-5-14(10-17)15(8-12)9-13-3-6-16(7-4-13)19-11-18/h2-8H,9H2,1H3
InChIKeyCZMYEGFQWLLJLK-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.32
Rot. Bonds3

About [4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate

[4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate (PubChem CID 143263241) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is [4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate
PubChem CID143263241
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name[4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate
SMILESCc1ccc(C#N)c(Cc2ccc(OC#N)cc2)c1
InChIInChI=1S/C16H12N2O/c1-12-2-5-14(10-17)15(8-12)9-13-3-6-16(7-4-13)19-11-18/h2-8H,9H2,1H3
InChIKeyCZMYEGFQWLLJLK-UHFFFAOYSA-N
XLogP3.32
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[4-(cyanomethyl)phenoxy]-5-methylbenzonitrile
CID 107928072
2-(3-bromopropyl)-4-methylbenzonitrile
CID 118842216
4-[[2-[2-[(4-cyanophenyl)methyl]-4-methylphenyl]sulfanyl-5-methylphenyl]methyl]benzonitrile
CID 141479326
2,4-dimethyl-1-[[4-(4-methylphenoxy)phenyl]methyl]benzene
CID 134556504
[4-(2-methylprop-2-enyl)phenyl] cyanate
CID 19967623
5-methyl-2-[(3-methylphenyl)methyl]benzonitrile
CID 142157739
[4-(cyanomethyl)phenyl] cyanate
CID 67151191
[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate
CID 23051751
4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile
CID 78952741
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylbenzonitrile
CID 91240558
5-[2-(2,5-dimethylphenyl)ethyl]-2-methylbenzonitrile
CID 135300980
2-ethyl-4-methylbenzonitrile;methane;propane;toluene
CID 159408575

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate?
The IUPAC name of [4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate (CID 143263241) is [4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate.
What is the SMILES notation for [4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate?
The canonical SMILES for [4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate is Cc1ccc(C#N)c(Cc2ccc(OC#N)cc2)c1.
What is the InChIKey of [4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate?
The InChIKey is CZMYEGFQWLLJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-12-2-5-14(10-17)15(8-12)9-13-3-6-16(7-4-13)19-11-18/h2-8H,9H2,1H3.
What are the key properties of [4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate?
[4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate has a molecular weight of 248.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate is sourced from PubChem (CID 143263241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).