methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate

C12H13NO2 — CID 58615933

IUPACmethyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate
SMILESC#Cc1ccc(CN(C)C(=O)OC)cc1
InChIInChI=1S/C12H13NO2/c1-4-10-5-7-11(8-6-10)9-13(2)12(14)15-3/h1,5-8H,9H2,2-3H3
InChIKeyZPXNMCNMXGAPTJ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.87
Rot. Bonds2

About methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate

methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate (PubChem CID 58615933) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate
PubChem CID58615933
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate
SMILESC#Cc1ccc(CN(C)C(=O)OC)cc1
InChIInChI=1S/C12H13NO2/c1-4-10-5-7-11(8-6-10)9-13(2)12(14)15-3/h1,5-8H,9H2,2-3H3
InChIKeyZPXNMCNMXGAPTJ-UHFFFAOYSA-N
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate?
The IUPAC name of methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate (CID 58615933) is methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate is C#Cc1ccc(CN(C)C(=O)OC)cc1.
What is the InChIKey of methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate?
The InChIKey is ZPXNMCNMXGAPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-4-10-5-7-11(8-6-10)9-13(2)12(14)15-3/h1,5-8H,9H2,2-3H3.
What are the key properties of methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate?
methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate has a molecular weight of 203.24 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-ethynylphenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 58615933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).