benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate

C12H14N2O2 — CID 59218286

IUPACbenzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate
SMILES[2H]C([2H])([2H])C(C#N)(NC(=O)OCc1ccccc1)C([2H])([2H])[2H]
InChIInChI=1S/C12H14N2O2/c1-12(2,9-13)14-11(15)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)/i1D3,2D3
InChIKeyDJQKBMUYZUEUBU-WFGJKAKNSA-N
MW224.29 g/mol
LogP2.21
Rot. Bonds5

About benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate

benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate (PubChem CID 59218286) has the molecular formula C12H14N2O2 and a molecular weight of 224.29 g/mol. Its IUPAC name is benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate
PubChem CID59218286
Molecular FormulaC12H14N2O2
Molecular Weight224.29 g/mol
Exact Mass224.14
IUPAC Namebenzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate
SMILES[2H]C([2H])([2H])C(C#N)(NC(=O)OCc1ccccc1)C([2H])([2H])[2H]
InChIInChI=1S/C12H14N2O2/c1-12(2,9-13)14-11(15)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)/i1D3,2D3
InChIKeyDJQKBMUYZUEUBU-WFGJKAKNSA-N
XLogP2.21
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate?
The IUPAC name of benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate (CID 59218286) is benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate?
The canonical SMILES for benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate is [2H]C([2H])([2H])C(C#N)(NC(=O)OCc1ccccc1)C([2H])([2H])[2H].
What is the InChIKey of benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate?
The InChIKey is DJQKBMUYZUEUBU-WFGJKAKNSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,9-13)14-11(15)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)/i1D3,2D3.
What are the key properties of benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate?
benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate has a molecular weight of 224.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate is sourced from PubChem (CID 59218286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).