5-amino-2-(1,3-benzodioxol-5-yl)-4-hydroxyfuran-3(2H)-one 53055-21-3

Details:

Identification and Related Records
【Name】
5-amino-2-(1,3-benzodioxol-5-yl)-4-hydroxyfuran-3(2H)-one
【Iupac name】
5-amino-2-(1,3-benzodioxol-5-yl)-4-hydroxyfuran-3-one
【CAS Registry number】
53055-21-3
【Synonyms】
NSC372068
AC1L8ZQH
AC1Q78EV
NSC-372068
5-amino-2-(1,3-benzodioxol-5-yl)-4-hydroxyfuran-3-one
2-(2H-1,3-benzodioxol-5-yl)-5-imino-2,5-dihydrofuran-3,4-diol
53055-21-3
【Molecular Formula】
C11H9NO5 (Products with the same molecular formula)
【Molecular Weight】
235.1929
【Inchi】
InChI=1/C11H9NO5/c12-11-9(14)8(13)10(17-11)5-1-2-6-7(3-5)16-4-15-6/h1-3,10,14H,4,12H2
【Canonical SMILES】
C1OC2=C(O1)C=C(C=C2)C3C(=O)C(=C(O3)N)O
【MOL File】
53055-21-3.mol
Chemical and Physical Properties
【Density】
1.616g/cm3
【Boiling Point】
385.1°C at 760 mmHg
【Refractive Index】
1.688
【Flash Point】
186.7°C
【Computed Properties】
Molecular Weight:235.19286 [g/mol]
Molecular Formula:C11H9NO5
XLogP3-AA:0.9
H-Bond Donor:2
H-Bond Acceptor:6
Rotatable Bond Count:1
Tautomer Count:8
Exact Mass:235.048072
MonoIsotopic Mass:235.048072
Topological Polar Surface Area:91
Heavy Atom Count:17
Formal Charge:0
Complexity:380
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:10