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117376-86-0 | 4-Isothiazolecarbonitrile, 2,3-dihydro-5-[(2-methylphenyl)amino]-3-oxo-
CAS No: 117376-86-0 Catalog No: AG000E7C MDL No:
Product Description
Catalog Number:
AG000E7C
Chemical Name:
4-Isothiazolecarbonitrile, 2,3-dihydro-5-[(2-methylphenyl)amino]-3-oxo-
CAS Number:
117376-86-0
Molecular Formula:
C11H9N3OS
Molecular Weight:
231.2737
IUPAC Name:
5-(2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
InChI:
InChI=1S/C11H9N3OS/c1-7-4-2-3-5-9(7)13-11-8(6-12)10(15)14-16-11/h2-5,13H,1H3,(H,14,15)
InChI Key:
HFCVCDFXWCFNTK-UHFFFAOYSA-N
SMILES:
N#Cc1c(s[nH]c1=O)Nc1ccccc1C
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.047g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
231.273g/mol
Monoisotopic Mass:
231.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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