but-2-ynyl N-ethylcarbamate

C7H11NO2 — CID 91110394

IUPACbut-2-ynyl N-ethylcarbamate
SMILESCC#CCOC(=O)NCC
InChIInChI=1S/C7H11NO2/c1-3-5-6-10-7(9)8-4-2/h4,6H2,1-2H3,(H,8,9)
InChIKeyZZLUGQROSYXXBI-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.76
Rot. Bonds2

About but-2-ynyl N-ethylcarbamate

but-2-ynyl N-ethylcarbamate (PubChem CID 91110394) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is but-2-ynyl N-ethylcarbamate.

Molecular Properties

Compound Namebut-2-ynyl N-ethylcarbamate
PubChem CID91110394
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namebut-2-ynyl N-ethylcarbamate
SMILESCC#CCOC(=O)NCC
InChIInChI=1S/C7H11NO2/c1-3-5-6-10-7(9)8-4-2/h4,6H2,1-2H3,(H,8,9)
InChIKeyZZLUGQROSYXXBI-UHFFFAOYSA-N
XLogP0.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.76
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

bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate
CID 59950979
azane;ethyl N-ethylcarbamate
CID 88547448
[3-(ethylcarbamoyloxy)-2-methylpropyl] N-ethylcarbamate
CID 58493133
but-2-ynyl N-(1-methylcyclopropyl)carbamate
CID 21354776
but-2-ynyl 3-oxobutanoate
CID 10241009
4-(ethylcarbamoyloxy)butyl N-ethylcarbamate;methane
CID 158264947
bis(but-2-ynyl) 2-butan-2-ylpropanedioate
CID 130210137
[(Z)-pent-3-enyl] N-ethylcarbamate
CID 170200580
hydrazinyl N-ethylcarbamate
CID 54234991
but-2-ynyl prop-2-enoate
CID 14910874
but-2-ynyl dimethylphosphorylformate
CID 122645283
bis(but-2-ynyl) 2-butylpropanedioate
CID 130210013

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl N-ethylcarbamate?
The IUPAC name of but-2-ynyl N-ethylcarbamate (CID 91110394) is but-2-ynyl N-ethylcarbamate.
What is the SMILES notation for but-2-ynyl N-ethylcarbamate?
The canonical SMILES for but-2-ynyl N-ethylcarbamate is CC#CCOC(=O)NCC.
What is the InChIKey of but-2-ynyl N-ethylcarbamate?
The InChIKey is ZZLUGQROSYXXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-5-6-10-7(9)8-4-2/h4,6H2,1-2H3,(H,8,9).
What are the key properties of but-2-ynyl N-ethylcarbamate?
but-2-ynyl N-ethylcarbamate has a molecular weight of 141.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl N-ethylcarbamate is sourced from PubChem (CID 91110394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).