prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate

C8H7NO4 — CID 13314992

IUPACprop-2-ynyl N-prop-2-ynoxycarbonylcarbamate
SMILESC#CCOC(=O)NC(=O)OCC#C
InChIInChI=1S/C8H7NO4/c1-3-5-12-7(10)9-8(11)13-6-4-2/h1-2H,5-6H2,(H,9,10,11)
InChIKeyLZPKHBCUFHDLGE-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.12
Rot. Bonds2

About prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate

prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate (PubChem CID 13314992) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-prop-2-ynoxycarbonylcarbamate
PubChem CID13314992
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Nameprop-2-ynyl N-prop-2-ynoxycarbonylcarbamate
SMILESC#CCOC(=O)NC(=O)OCC#C
InChIInChI=1S/C8H7NO4/c1-3-5-12-7(10)9-8(11)13-6-4-2/h1-2H,5-6H2,(H,9,10,11)
InChIKeyLZPKHBCUFHDLGE-UHFFFAOYSA-N
XLogP0.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl N-propoxycarbonylcarbamate
CID 53795357
prop-2-ynyl N-ethynylcarbamate
CID 89249679

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate?
The IUPAC name of prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate (CID 13314992) is prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate.
What is the SMILES notation for prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate?
The canonical SMILES for prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate is C#CCOC(=O)NC(=O)OCC#C.
What is the InChIKey of prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate?
The InChIKey is LZPKHBCUFHDLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-3-5-12-7(10)9-8(11)13-6-4-2/h1-2H,5-6H2,(H,9,10,11).
What are the key properties of prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate?
prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate has a molecular weight of 181.15 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate is sourced from PubChem (CID 13314992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).