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81991-23-3 | Acetic acid, cyano-2(1H)-pyrimidinylidene-, ethyl ester, (E)-
CAS No: 81991-23-3 Catalog No: AG004Z22 MDL No:
Product Description
Catalog Number:
AG004Z22
Chemical Name:
Acetic acid, cyano-2(1H)-pyrimidinylidene-, ethyl ester, (E)-
CAS Number:
81991-23-3
Molecular Formula:
C9H9N3O2
Molecular Weight:
191.1867
IUPAC Name:
ethyl 2-cyano-2-(1H-pyrimidin-2-ylidene)acetate
InChI:
InChI=1S/C9H9N3O2/c1-2-14-9(13)7(6-10)8-11-4-3-5-12-8/h3-5,11H,2H2,1H3
InChI Key:
LIRTVWRMXPGWBC-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C(=c\1/nccc[nH]1)/C#N
Properties
Complexity:
371
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.069g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
191.19g/mol
Monoisotopic Mass:
191.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
74.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.2
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