[4-(4-methylphenyl)phenyl]methyl cyanate

C15H13NO — CID 170032720

IUPAC[4-(4-methylphenyl)phenyl]methyl cyanate
SMILESCc1ccc(-c2ccc(COC#N)cc2)cc1
InChIInChI=1S/C15H13NO/c1-12-2-6-14(7-3-12)15-8-4-13(5-9-15)10-17-11-16/h2-9H,10H2,1H3
InChIKeyTWYGWZYURIXTGM-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.66
Rot. Bonds3

About [4-(4-methylphenyl)phenyl]methyl cyanate

[4-(4-methylphenyl)phenyl]methyl cyanate (PubChem CID 170032720) has the molecular formula C15H13NO and a molecular weight of 223.27 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl]methyl cyanate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl]methyl cyanate
PubChem CID170032720
Molecular FormulaC15H13NO
Molecular Weight223.27 g/mol
Exact Mass223.10
IUPAC Name[4-(4-methylphenyl)phenyl]methyl cyanate
SMILESCc1ccc(-c2ccc(COC#N)cc2)cc1
InChIInChI=1S/C15H13NO/c1-12-2-6-14(7-3-12)15-8-4-13(5-9-15)10-17-11-16/h2-9H,10H2,1H3
InChIKeyTWYGWZYURIXTGM-UHFFFAOYSA-N
XLogP3.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
CID 20677048
(4-methylphenyl)methyl hypochlorite
CID 174764062
1-methyl-4-[4-[(4-methylphenyl)peroxymethyl]phenyl]benzene
CID 20753695
azane;1-(methoxymethyl)-4-methylbenzene
CID 175555359
methane;1-(methoxymethyl)-4-methylbenzene
CID 158294039
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1-(ethoxymethyl)-4-methylbenzene
CID 12727419
bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate
CID 175306715
bis[4-(cyanatomethyl)phenyl] benzene-1,4-dicarboxylate
CID 71341826
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
1-(2-methoxypropyl)-4-(4-methylphenyl)benzene
CID 145316433
1-(iodomethoxymethyl)-4-methylbenzene
CID 146521641

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl]methyl cyanate?
The IUPAC name of [4-(4-methylphenyl)phenyl]methyl cyanate (CID 170032720) is [4-(4-methylphenyl)phenyl]methyl cyanate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl]methyl cyanate?
The canonical SMILES for [4-(4-methylphenyl)phenyl]methyl cyanate is Cc1ccc(-c2ccc(COC#N)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl]methyl cyanate?
The InChIKey is TWYGWZYURIXTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-12-2-6-14(7-3-12)15-8-4-13(5-9-15)10-17-11-16/h2-9H,10H2,1H3.
What are the key properties of [4-(4-methylphenyl)phenyl]methyl cyanate?
[4-(4-methylphenyl)phenyl]methyl cyanate has a molecular weight of 223.27 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl]methyl cyanate is sourced from PubChem (CID 170032720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).