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1558-81-2 | Cyclopropanecarboxylic acid, 1-cyano-, ethyl ester
CAS No: 1558-81-2 Catalog No: AG001O8I MDL No:MFCD00040159
Product Description
Catalog Number:
AG001O8I
Chemical Name:
Cyclopropanecarboxylic acid, 1-cyano-, ethyl ester
CAS Number:
1558-81-2
Molecular Formula:
C7H9NO2
Molecular Weight:
139.1519
MDL Number:
MFCD00040159
IUPAC Name:
ethyl 1-cyanocyclopropane-1-carboxylate
InChI:
InChI=1S/C7H9NO2/c1-2-10-6(9)7(5-8)3-4-7/h2-4H2,1H3
InChI Key:
FDZLCIITHLSEQK-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1(CC1)C#N
NSC Number:
666530
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.063g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
139.154g/mol
Monoisotopic Mass:
139.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Synthesis, bioactivity, theoretical and molecular docking study of 1-cyano-N-substituted-cyclopropanecarboxamide as ketol-acid reductoisomerase inhibitor. | Bioorganic & medicinal chemistry letters 20070701 |
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