[4-(2-methylbutan-2-yl)phenyl] cyanate

C12H15NO — CID 174165723

IUPAC[4-(2-methylbutan-2-yl)phenyl] cyanate
SMILESCCC(C)(C)c1ccc(OC#N)cc1
InChIInChI=1S/C12H15NO/c1-4-12(2,3)10-5-7-11(8-6-10)14-9-13/h5-8H,4H2,1-3H3
InChIKeyBKIMCJMMWHHGDC-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.23
Rot. Bonds3

About [4-(2-methylbutan-2-yl)phenyl] cyanate

[4-(2-methylbutan-2-yl)phenyl] cyanate (PubChem CID 174165723) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl] cyanate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl] cyanate
PubChem CID174165723
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name[4-(2-methylbutan-2-yl)phenyl] cyanate
SMILESCCC(C)(C)c1ccc(OC#N)cc1
InChIInChI=1S/C12H15NO/c1-4-12(2,3)10-5-7-11(8-6-10)14-9-13/h5-8H,4H2,1-3H3
InChIKeyBKIMCJMMWHHGDC-UHFFFAOYSA-N
XLogP3.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.23
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

[4-(2-iodopropan-2-yl)phenyl] cyanate
CID 22366909
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
3-[4-(2-methylbutan-2-yl)phenoxy]pentan-3-ylphosphane
CID 167255011
5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
CID 60673565
[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate
CID 59049036
1-(2-methylbutan-2-yl)-4-methylsulfanyloxybenzene
CID 143233816
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
methane;phenyl cyanate;propane
CID 158347144
3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
CID 43657444
1-[4-(2-methylbutan-2-yl)phenoxy]propan-2-amine
CID 16786972
[4-[1-(4-cyanatophenyl)-1,2,2,3,3,3-hexafluoropropyl]phenyl] cyanate
CID 139634347

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl] cyanate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl] cyanate (CID 174165723) is [4-(2-methylbutan-2-yl)phenyl] cyanate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl] cyanate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl] cyanate is CCC(C)(C)c1ccc(OC#N)cc1.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl] cyanate?
The InChIKey is BKIMCJMMWHHGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-4-12(2,3)10-5-7-11(8-6-10)14-9-13/h5-8H,4H2,1-3H3.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl] cyanate?
[4-(2-methylbutan-2-yl)phenyl] cyanate has a molecular weight of 189.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl] cyanate is sourced from PubChem (CID 174165723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).