1-aminoprop-2-ynyl formate

C4H5NO2 — CID 174388468

IUPAC1-aminoprop-2-ynyl formate
SMILESC#CC(N)OC=O
InChIInChI=1S/C4H5NO2/c1-2-4(5)7-3-6/h1,3-4H,5H2
InChIKeyWOIWBNVNUFKCMA-UHFFFAOYSA-N
MW99.09 g/mol
LogP-0.92
Rot. Bonds2

About 1-aminoprop-2-ynyl formate

1-aminoprop-2-ynyl formate (PubChem CID 174388468) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is 1-aminoprop-2-ynyl formate.

Molecular Properties

Compound Name1-aminoprop-2-ynyl formate
PubChem CID174388468
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Name1-aminoprop-2-ynyl formate
SMILESC#CC(N)OC=O
InChIInChI=1S/C4H5NO2/c1-2-4(5)7-3-6/h1,3-4H,5H2
InChIKeyWOIWBNVNUFKCMA-UHFFFAOYSA-N
XLogP-0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoprop-2-ynyl formate?
The IUPAC name of 1-aminoprop-2-ynyl formate (CID 174388468) is 1-aminoprop-2-ynyl formate.
What is the SMILES notation for 1-aminoprop-2-ynyl formate?
The canonical SMILES for 1-aminoprop-2-ynyl formate is C#CC(N)OC=O.
What is the InChIKey of 1-aminoprop-2-ynyl formate?
The InChIKey is WOIWBNVNUFKCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c1-2-4(5)7-3-6/h1,3-4H,5H2.
What are the key properties of 1-aminoprop-2-ynyl formate?
1-aminoprop-2-ynyl formate has a molecular weight of 99.09 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoprop-2-ynyl formate is sourced from PubChem (CID 174388468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).