prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate

C13H11NO2 — CID 123939699

IUPACprop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate
SMILESC#CCOC(=O)Nc1ccc(C#CC)cc1
InChIInChI=1S/C13H11NO2/c1-3-5-11-6-8-12(9-7-11)14-13(15)16-10-4-2/h2,6-9H,10H2,1H3,(H,14,15)
InChIKeyASKZTTKPZOOMGQ-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.24
Rot. Bonds2

About prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate

prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate (PubChem CID 123939699) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate
PubChem CID123939699
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Nameprop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate
SMILESC#CCOC(=O)Nc1ccc(C#CC)cc1
InChIInChI=1S/C13H11NO2/c1-3-5-11-6-8-12(9-7-11)14-13(15)16-10-4-2/h2,6-9H,10H2,1H3,(H,14,15)
InChIKeyASKZTTKPZOOMGQ-UHFFFAOYSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate
CID 102582273
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
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prop-2-ynyl N-(3-iodophenyl)carbamate
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methylcarbamic acid;prop-2-ynyl N-(3-hydroxyphenyl)carbamate
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prop-2-ynyl N-(2-ethylphenyl)carbamate
CID 91733300
prop-2-ynyl N-(2,4-dichlorophenyl)carbamate
CID 534035
ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium
CID 10356198
ethyl N-[4-(4-cyanoanilino)phenyl]carbamate
CID 112990074
prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate
CID 56696055
[(2R)-2-methylsulfanylpropyl] N-(4-fluorophenyl)carbamate
CID 137477163
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CID 79345947
prop-2-ynyl N-(2-bromo-5-fluorophenyl)carbamate
CID 131151109

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate?
The IUPAC name of prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate (CID 123939699) is prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate.
What is the SMILES notation for prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate?
The canonical SMILES for prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate is C#CCOC(=O)Nc1ccc(C#CC)cc1.
What is the InChIKey of prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate?
The InChIKey is ASKZTTKPZOOMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-3-5-11-6-8-12(9-7-11)14-13(15)16-10-4-2/h2,6-9H,10H2,1H3,(H,14,15).
What are the key properties of prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate?
prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate has a molecular weight of 213.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate is sourced from PubChem (CID 123939699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).