tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate

C10H16N2O2 — CID 123139712

IUPACtert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate
SMILESC=CCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h5H,1,7-8H2,2-4H3
InChIKeyXKYHFSITLFSMEU-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.93
Rot. Bonds3

About tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate

tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate (PubChem CID 123139712) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate
PubChem CID123139712
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nametert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate
SMILESC=CCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h5H,1,7-8H2,2-4H3
InChIKeyXKYHFSITLFSMEU-UHFFFAOYSA-N
XLogP1.93
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate (CID 123139712) is tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate is C=CCN(CC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate?
The InChIKey is XKYHFSITLFSMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h5H,1,7-8H2,2-4H3.
What are the key properties of tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate?
tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate has a molecular weight of 196.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyanomethyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 123139712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).