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175136-65-9 | Benzenepropanenitrile, 2-bromo-5-methoxy-β-oxo-
CAS No: 175136-65-9 Catalog No: AG00209M MDL No:MFCD00173828
Product Description
Catalog Number:
AG00209M
Chemical Name:
Benzenepropanenitrile, 2-bromo-5-methoxy-β-oxo-
CAS Number:
175136-65-9
Molecular Formula:
C10H8BrNO2
Molecular Weight:
254.0800
MDL Number:
MFCD00173828
IUPAC Name:
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C10H8BrNO2/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6H,4H2,1H3
InChI Key:
NVZISNDFOXXQSQ-UHFFFAOYSA-N
SMILES:
COc1cc(C(=O)CC#N)c(cc1)Br
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.974g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.083g/mol
Monoisotopic Mass:
252.974g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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