prop-2-ynyl N-benzyl-N-methylcarbamate

C12H13NO2 — CID 14567690

IUPACprop-2-ynyl N-benzyl-N-methylcarbamate
SMILESC#CCOC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-9-15-12(14)13(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
InChIKeyKBQFBAFGAIZKRT-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.89
Rot. Bonds3

About prop-2-ynyl N-benzyl-N-methylcarbamate

prop-2-ynyl N-benzyl-N-methylcarbamate (PubChem CID 14567690) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is prop-2-ynyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-benzyl-N-methylcarbamate
PubChem CID14567690
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameprop-2-ynyl N-benzyl-N-methylcarbamate
SMILESC#CCOC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-9-15-12(14)13(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
InChIKeyKBQFBAFGAIZKRT-UHFFFAOYSA-N
XLogP1.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.89
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 prop-2-ynyl N-benzyl-N-methylcarbamate?
The IUPAC name of prop-2-ynyl N-benzyl-N-methylcarbamate (CID 14567690) is prop-2-ynyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for prop-2-ynyl N-benzyl-N-methylcarbamate?
The canonical SMILES for prop-2-ynyl N-benzyl-N-methylcarbamate is C#CCOC(=O)N(C)Cc1ccccc1.
What is the InChIKey of prop-2-ynyl N-benzyl-N-methylcarbamate?
The InChIKey is KBQFBAFGAIZKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9-15-12(14)13(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3.
What are the key properties of prop-2-ynyl N-benzyl-N-methylcarbamate?
prop-2-ynyl N-benzyl-N-methylcarbamate has a molecular weight of 203.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 14567690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).