benzyl N-(2-cyanopropan-2-yl)carbamate

C12H14N2O2 — CID 18442523

IUPACbenzyl N-(2-cyanopropan-2-yl)carbamate
SMILESCC(C)(C#N)NC(=O)OCc1ccccc1
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)
InChIKeyDJQKBMUYZUEUBU-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.21
Rot. Bonds3

About benzyl N-(2-cyanopropan-2-yl)carbamate

benzyl N-(2-cyanopropan-2-yl)carbamate (PubChem CID 18442523) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is benzyl N-(2-cyanopropan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-cyanopropan-2-yl)carbamate
PubChem CID18442523
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namebenzyl N-(2-cyanopropan-2-yl)carbamate
SMILESCC(C)(C#N)NC(=O)OCc1ccccc1
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)
InChIKeyDJQKBMUYZUEUBU-UHFFFAOYSA-N
XLogP2.21
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
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-cyanopropan-2-yl)carbamate?
The IUPAC name of benzyl N-(2-cyanopropan-2-yl)carbamate (CID 18442523) is benzyl N-(2-cyanopropan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(2-cyanopropan-2-yl)carbamate?
The canonical SMILES for benzyl N-(2-cyanopropan-2-yl)carbamate is CC(C)(C#N)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-cyanopropan-2-yl)carbamate?
The InChIKey is DJQKBMUYZUEUBU-UHFFFAOYSA-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).
What are the key properties of benzyl N-(2-cyanopropan-2-yl)carbamate?
benzyl N-(2-cyanopropan-2-yl)carbamate has a molecular weight of 218.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-cyanopropan-2-yl)carbamate is sourced from PubChem (CID 18442523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).