tert-butyl N-(cyanomethyl)carbamate

C7H12N2O2 — CID 545844

IUPACtert-butyl N-(cyanomethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#N
InChIInChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10)
InChIKeySMZKPZXYDDZDJG-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.03
Rot. Bonds1

About tert-butyl N-(cyanomethyl)carbamate

tert-butyl N-(cyanomethyl)carbamate (PubChem CID 545844) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)carbamate
PubChem CID545844
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Nametert-butyl N-(cyanomethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#N
InChIInChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10)
InChIKeySMZKPZXYDDZDJG-UHFFFAOYSA-N
XLogP1.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)carbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)carbamate (CID 545844) is tert-butyl N-(cyanomethyl)carbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)carbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)carbamate is CC(C)(C)OC(=O)NCC#N.
What is the InChIKey of tert-butyl N-(cyanomethyl)carbamate?
The InChIKey is SMZKPZXYDDZDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10).
What are the key properties of tert-butyl N-(cyanomethyl)carbamate?
tert-butyl N-(cyanomethyl)carbamate has a molecular weight of 156.18 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyanomethyl)carbamate is sourced from PubChem (CID 545844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).