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

C10H14N2O2 — CID 130483940

IUPACtert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
SMILESC#CCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H14N2O2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h1H,7-8H2,2-4H3
InChIKeyGNHXVPHNBMHLLO-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.38
Rot. Bonds2

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

tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate (PubChem CID 130483940) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
PubChem CID130483940
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nametert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
SMILESC#CCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H14N2O2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h1H,7-8H2,2-4H3
InChIKeyGNHXVPHNBMHLLO-UHFFFAOYSA-N
XLogP1.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate (CID 130483940) is tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate is C#CCN(CC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate?
The InChIKey is GNHXVPHNBMHLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h1H,7-8H2,2-4H3.
What are the key properties of tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate?
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate has a molecular weight of 194.23 g/mol, XLogP of 1.38, 2 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-ynylcarbamate is sourced from PubChem (CID 130483940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).