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125001-31-2 | 2-Pentenoic acid, 4-bromo-2-cyano-4-methyl-, ethyl ester
CAS No: 125001-31-2 Catalog No: AG000MYY MDL No:
Product Description
Catalog Number:
AG000MYY
Chemical Name:
2-Pentenoic acid, 4-bromo-2-cyano-4-methyl-, ethyl ester
CAS Number:
125001-31-2
Molecular Formula:
C9H12BrNO2
Molecular Weight:
246.1011
IUPAC Name:
ethyl 4-bromo-2-cyano-4-methylpent-2-enoate
InChI:
InChI=1S/C9H12BrNO2/c1-4-13-8(12)7(6-11)5-9(2,3)10/h5H,4H2,1-3H3
InChI Key:
VQLSIHKWBKBGMA-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=CC(Br)(C)C)C#N
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.005g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.104g/mol
Monoisotopic Mass:
245.005g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2
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