methyl N-ethynyl-N-(2-phenylethynyl)carbamate

C12H9NO2 — CID 102177370

IUPACmethyl N-ethynyl-N-(2-phenylethynyl)carbamate
SMILESC#CN(C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H9NO2/c1-3-13(12(14)15-2)10-9-11-7-5-4-6-8-11/h1,4-8H,2H3
InChIKeyHSVNWIUMRMBHDJ-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.65
Rot. Bonds

About methyl N-ethynyl-N-(2-phenylethynyl)carbamate

methyl N-ethynyl-N-(2-phenylethynyl)carbamate (PubChem CID 102177370) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl N-ethynyl-N-(2-phenylethynyl)carbamate.

Molecular Properties

Compound Namemethyl N-ethynyl-N-(2-phenylethynyl)carbamate
PubChem CID102177370
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Namemethyl N-ethynyl-N-(2-phenylethynyl)carbamate
SMILESC#CN(C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H9NO2/c1-3-13(12(14)15-2)10-9-11-7-5-4-6-8-11/h1,4-8H,2H3
InChIKeyHSVNWIUMRMBHDJ-UHFFFAOYSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-ethynyl-N-(2-phenylethynyl)carbamate?
The IUPAC name of methyl N-ethynyl-N-(2-phenylethynyl)carbamate (CID 102177370) is methyl N-ethynyl-N-(2-phenylethynyl)carbamate.
What is the SMILES notation for methyl N-ethynyl-N-(2-phenylethynyl)carbamate?
The canonical SMILES for methyl N-ethynyl-N-(2-phenylethynyl)carbamate is C#CN(C#Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl N-ethynyl-N-(2-phenylethynyl)carbamate?
The InChIKey is HSVNWIUMRMBHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-3-13(12(14)15-2)10-9-11-7-5-4-6-8-11/h1,4-8H,2H3.
What are the key properties of methyl N-ethynyl-N-(2-phenylethynyl)carbamate?
methyl N-ethynyl-N-(2-phenylethynyl)carbamate has a molecular weight of 199.21 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethynyl-N-(2-phenylethynyl)carbamate is sourced from PubChem (CID 102177370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).