prop-1-ynyl N-prop-1-ynylcarbamate

C7H7NO2 — CID 175329332

IUPACprop-1-ynyl N-prop-1-ynylcarbamate
SMILESCC#CNC(=O)OC#CC
InChIInChI=1S/C7H7NO2/c1-3-5-8-7(9)10-6-4-2/h1-2H3,(H,8,9)
InChIKeyBAGLZGZLCPMEOJ-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.67
Rot. Bonds

About prop-1-ynyl N-prop-1-ynylcarbamate

prop-1-ynyl N-prop-1-ynylcarbamate (PubChem CID 175329332) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is prop-1-ynyl N-prop-1-ynylcarbamate.

Molecular Properties

Compound Nameprop-1-ynyl N-prop-1-ynylcarbamate
PubChem CID175329332
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Nameprop-1-ynyl N-prop-1-ynylcarbamate
SMILESCC#CNC(=O)OC#CC
InChIInChI=1S/C7H7NO2/c1-3-5-8-7(9)10-6-4-2/h1-2H3,(H,8,9)
InChIKeyBAGLZGZLCPMEOJ-UHFFFAOYSA-N
XLogP0.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl prop-1-ynyl carbonate
CID 19864086
prop-1-ynyl N-butylcarbamate
CID 22253646
butyl N-prop-1-ynylcarbamate;hydroiodide
CID 87369436
prop-1-ynyl 2-hydroxypropanoate
CID 140532516
prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate
CID 59941749
N-prop-1-ynylmethanesulfonamide
CID 58244997
but-2-ynyl N-ethylcarbamate
CID 91110394
N-nona-1,3,5,7-tetraynylacetamide
CID 59520821
N-undeca-1,3,5,7,9-pentaynylacetamide
CID 59520987
prop-2-ynyl 2-prop-1-ynoxycarbonyloxyacetate
CID 88550645
prop-1-ynyl dihydrogen phosphate
CID 57426476
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445

Frequently Asked Questions

What is the IUPAC name of prop-1-ynyl N-prop-1-ynylcarbamate?
The IUPAC name of prop-1-ynyl N-prop-1-ynylcarbamate (CID 175329332) is prop-1-ynyl N-prop-1-ynylcarbamate.
What is the SMILES notation for prop-1-ynyl N-prop-1-ynylcarbamate?
The canonical SMILES for prop-1-ynyl N-prop-1-ynylcarbamate is CC#CNC(=O)OC#CC.
What is the InChIKey of prop-1-ynyl N-prop-1-ynylcarbamate?
The InChIKey is BAGLZGZLCPMEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-3-5-8-7(9)10-6-4-2/h1-2H3,(H,8,9).
What are the key properties of prop-1-ynyl N-prop-1-ynylcarbamate?
prop-1-ynyl N-prop-1-ynylcarbamate has a molecular weight of 137.14 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ynyl N-prop-1-ynylcarbamate is sourced from PubChem (CID 175329332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).