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138886-91-6 | Benzonitrile, 3-(2-hydroxy-3,4-dioxo-1-cyclobuten-1-yl)-
CAS No: 138886-91-6 Catalog No: AG0019R3 MDL No:
Product Description
Catalog Number:
AG0019R3
Chemical Name:
Benzonitrile, 3-(2-hydroxy-3,4-dioxo-1-cyclobuten-1-yl)-
CAS Number:
138886-91-6
Molecular Formula:
C11H5NO3
Molecular Weight:
199.1623
IUPAC Name:
3-(2-hydroxy-3,4-dioxocyclobuten-1-yl)benzonitrile
InChI:
InChI=1S/C11H5NO3/c12-5-6-2-1-3-7(4-6)8-9(13)11(15)10(8)14/h1-4,13H
InChI Key:
GJLIBBCRQGMQGD-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)C1=C(O)C(=O)C1=O
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.027g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
199.165g/mol
Monoisotopic Mass:
199.027g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
78.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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