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13086-68-5 | 2-Penten-4-ynenitrile
CAS No: 13086-68-5 Catalog No: AG000V18 MDL No:
Product Description
Catalog Number:
AG000V18
Chemical Name:
2-Penten-4-ynenitrile
CAS Number:
13086-68-5
Molecular Formula:
C5H3N
Molecular Weight:
77.0840
IUPAC Name:
pent-2-en-4-ynenitrile
InChI:
InChI=1S/C5H3N/c1-2-3-4-5-6/h1,3-4H
InChI Key:
ZXFTWPNQZKQCAL-UHFFFAOYSA-N
SMILES:
C#CC=CC#N
Properties
Complexity:
136
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
77.027g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
77.086g/mol
Monoisotopic Mass:
77.027g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| 3,5-Pyridyne--a heterocyclic meta-benzyne derivative. | Journal of the American Chemical Society 20040519 |
| Microwave spectra and molecular structures of (Z)-pent-2-en-4-ynenitrile and maleonitrile. | Journal of the American Chemical Society 20011212 |
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