ethynyl N,N-di(propan-2-yl)carbamate

C9H15NO2 — CID 11412612

IUPACethynyl N,N-di(propan-2-yl)carbamate
SMILESC#COC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C9H15NO2/c1-6-12-9(11)10(7(2)3)8(4)5/h1,7-8H,2-5H3
InChIKeyNRJWYAOMEOATRK-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.83
Rot. Bonds2

About ethynyl N,N-di(propan-2-yl)carbamate

ethynyl N,N-di(propan-2-yl)carbamate (PubChem CID 11412612) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethynyl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Nameethynyl N,N-di(propan-2-yl)carbamate
PubChem CID11412612
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethynyl N,N-di(propan-2-yl)carbamate
SMILESC#COC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C9H15NO2/c1-6-12-9(11)10(7(2)3)8(4)5/h1,7-8H,2-5H3
InChIKeyNRJWYAOMEOATRK-UHFFFAOYSA-N
XLogP1.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethynyl N,N-di(propan-2-yl)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 ethynyl N,N-di(propan-2-yl)carbamate?
The IUPAC name of ethynyl N,N-di(propan-2-yl)carbamate (CID 11412612) is ethynyl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for ethynyl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for ethynyl N,N-di(propan-2-yl)carbamate is C#COC(=O)N(C(C)C)C(C)C.
What is the InChIKey of ethynyl N,N-di(propan-2-yl)carbamate?
The InChIKey is NRJWYAOMEOATRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-12-9(11)10(7(2)3)8(4)5/h1,7-8H,2-5H3.
What are the key properties of ethynyl N,N-di(propan-2-yl)carbamate?
ethynyl N,N-di(propan-2-yl)carbamate has a molecular weight of 169.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 11412612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).