2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate

C14H16N2O2 — CID 22146451

IUPAC2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate
SMILESCC(C)(OC#N)c1cccc(C(C)(C)OC#N)c1
InChIInChI=1S/C14H16N2O2/c1-13(2,17-9-15)11-6-5-7-12(8-11)14(3,4)18-10-16/h5-8H,1-4H3
InChIKeyBDHSRLKBZWCXIL-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.15
Rot. Bonds4

About 2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate

2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate (PubChem CID 22146451) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate.

Molecular Properties

Compound Name2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate
PubChem CID22146451
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate
SMILESCC(C)(OC#N)c1cccc(C(C)(C)OC#N)c1
InChIInChI=1S/C14H16N2O2/c1-13(2,17-9-15)11-6-5-7-12(8-11)14(3,4)18-10-16/h5-8H,1-4H3
InChIKeyBDHSRLKBZWCXIL-UHFFFAOYSA-N
XLogP3.15
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate?
The IUPAC name of 2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate (CID 22146451) is 2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate.
What is the SMILES notation for 2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate?
The canonical SMILES for 2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate is CC(C)(OC#N)c1cccc(C(C)(C)OC#N)c1.
What is the InChIKey of 2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate?
The InChIKey is BDHSRLKBZWCXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-13(2,17-9-15)11-6-5-7-12(8-11)14(3,4)18-10-16/h5-8H,1-4H3.
What are the key properties of 2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate?
2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate has a molecular weight of 244.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate is sourced from PubChem (CID 22146451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).