1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate

C16H21IN2O2 — CID 160701489

IUPAC1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate
SMILESCC(C)(N=C=O)c1cccc(C(C)(C)OC#N)c1.[2H]C(I)C[3H]
InChIInChI=1S/C14H16N2O2.C2H5I/c1-13(2,16-10-17)11-6-5-7-12(8-11)14(3,4)18-9-15;1-2-3/h5-8H,1-4H3;2H2,1H3/i;1T,2D
InChIKeyRQRDGQJSQZLZOP-AIUOOXLKSA-N
MW403.27 g/mol
LogP4.43
Rot. Bonds5

About 1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate

1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate (PubChem CID 160701489) has the molecular formula C16H21IN2O2 and a molecular weight of 403.27 g/mol. Its IUPAC name is 1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate.

Molecular Properties

Compound Name1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate
PubChem CID160701489
Molecular FormulaC16H21IN2O2
Molecular Weight403.27 g/mol
Exact Mass403.08
IUPAC Name1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate
SMILESCC(C)(N=C=O)c1cccc(C(C)(C)OC#N)c1.[2H]C(I)C[3H]
InChIInChI=1S/C14H16N2O2.C2H5I/c1-13(2,16-10-17)11-6-5-7-12(8-11)14(3,4)18-9-15;1-2-3/h5-8H,1-4H3;2H2,1H3/i;1T,2D
InChIKeyRQRDGQJSQZLZOP-AIUOOXLKSA-N
XLogP4.43
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate?
The IUPAC name of 1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate (CID 160701489) is 1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate.
What is the SMILES notation for 1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate?
The canonical SMILES for 1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate is CC(C)(N=C=O)c1cccc(C(C)(C)OC#N)c1.[2H]C(I)C[3H].
What is the InChIKey of 1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate?
The InChIKey is RQRDGQJSQZLZOP-AIUOOXLKSA-N. The full InChI is InChI=1S/C14H16N2O2.C2H5I/c1-13(2,16-10-17)11-6-5-7-12(8-11)14(3,4)18-9-15;1-2-3/h5-8H,1-4H3;2H2,1H3/i;1T,2D.
What are the key properties of 1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate?
1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate has a molecular weight of 403.27 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-1-iodo-2-tritioethane;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate is sourced from PubChem (CID 160701489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).