tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate

C16H20N2O2 — CID 102140627

IUPACtert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate
SMILESC=C(C)Cc1ccccc1N(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-12(2)10-13-8-6-7-9-14(13)18(11-17)15(19)20-16(3,4)5/h6-9H,1,10H2,2-5H3
InChIKeyMBSPCNNQGOQOFQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate

tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate (PubChem CID 102140627) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate
PubChem CID102140627
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate
SMILESC=C(C)Cc1ccccc1N(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-12(2)10-13-8-6-7-9-14(13)18(11-17)15(19)20-16(3,4)5/h6-9H,1,10H2,2-5H3
InChIKeyMBSPCNNQGOQOFQ-UHFFFAOYSA-N
XLogP4.03
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate (CID 102140627) is tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate is C=C(C)Cc1ccccc1N(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate?
The InChIKey is MBSPCNNQGOQOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(2)10-13-8-6-7-9-14(13)18(11-17)15(19)20-16(3,4)5/h6-9H,1,10H2,2-5H3.
What are the key properties of tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate?
tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate has a molecular weight of 272.35 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate is sourced from PubChem (CID 102140627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).