[cyanato-(2-ethylphenyl)-phenylmethyl] cyanate

C17H14N2O2 — CID 160758997

IUPAC[cyanato-(2-ethylphenyl)-phenylmethyl] cyanate
SMILESCCc1ccccc1C(OC#N)(OC#N)c1ccccc1
InChIInChI=1S/C17H14N2O2/c1-2-14-8-6-7-11-16(14)17(20-12-18,21-13-19)15-9-4-3-5-10-15/h3-11H,2H2,1H3
InChIKeyRXUQJHAAFSBEGX-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.45
Rot. Bonds5

About [cyanato-(2-ethylphenyl)-phenylmethyl] cyanate

[cyanato-(2-ethylphenyl)-phenylmethyl] cyanate (PubChem CID 160758997) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is [cyanato-(2-ethylphenyl)-phenylmethyl] cyanate.

Molecular Properties

Compound Name[cyanato-(2-ethylphenyl)-phenylmethyl] cyanate
PubChem CID160758997
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name[cyanato-(2-ethylphenyl)-phenylmethyl] cyanate
SMILESCCc1ccccc1C(OC#N)(OC#N)c1ccccc1
InChIInChI=1S/C17H14N2O2/c1-2-14-8-6-7-11-16(14)17(20-12-18,21-13-19)15-9-4-3-5-10-15/h3-11H,2H2,1H3
InChIKeyRXUQJHAAFSBEGX-UHFFFAOYSA-N
XLogP3.45
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-tert-butyl-2-ethylbenzene;hydrogen peroxide
CID 88799251
1-(1,2-diphenylpropan-2-yl)-2-ethylbenzene
CID 173399358
2-(2-ethylphenyl)propan-2-ol
CID 11958936
amino-(2-ethylphenyl)methanediol
CID 174590364
2-(2-ethylphenyl)-N-(2,4,6-trimethylheptan-4-yloxy)propan-2-amine
CID 118072464
2-phenyl-2-propylpentanenitrile
CID 12754193
(1-cyanato-1,2,2,3,3,3-hexafluoropropyl) cyanate;ethylbenzene
CID 87933079
[(2-ethylphenyl)-dihydroxymethyl] benzoate
CID 54176841
1,2-diethylbenzene;hydrobromide
CID 174973685
1-ethyl-2-(2-methylbutan-2-yl)benzene;methanamine;methane
CID 143578858
1-[dimethoxy(phenyl)methyl]-2-ethylnaphthalene
CID 126609569
2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride
CID 70474572

Frequently Asked Questions

What is the IUPAC name of [cyanato-(2-ethylphenyl)-phenylmethyl] cyanate?
The IUPAC name of [cyanato-(2-ethylphenyl)-phenylmethyl] cyanate (CID 160758997) is [cyanato-(2-ethylphenyl)-phenylmethyl] cyanate.
What is the SMILES notation for [cyanato-(2-ethylphenyl)-phenylmethyl] cyanate?
The canonical SMILES for [cyanato-(2-ethylphenyl)-phenylmethyl] cyanate is CCc1ccccc1C(OC#N)(OC#N)c1ccccc1.
What is the InChIKey of [cyanato-(2-ethylphenyl)-phenylmethyl] cyanate?
The InChIKey is RXUQJHAAFSBEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-2-14-8-6-7-11-16(14)17(20-12-18,21-13-19)15-9-4-3-5-10-15/h3-11H,2H2,1H3.
What are the key properties of [cyanato-(2-ethylphenyl)-phenylmethyl] cyanate?
[cyanato-(2-ethylphenyl)-phenylmethyl] cyanate has a molecular weight of 278.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyanato-(2-ethylphenyl)-phenylmethyl] cyanate is sourced from PubChem (CID 160758997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).