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Home> Hot Product Listed X   > XC 386

XC 386

Iupac Name:3,4-dimethyl-2H-pyrano[2,3-c]pyrazol-6-one
CAS No.:5203-98-5
Molecular Weight:164.16
Molecular Formula:C8H8 N2 O2 (Products with the same molecular formula)
MOL File:5203-98-5.mol
Names and Identifiers
Synonyms

3,4-Dimethylpyrano[2,3-c]pyrazol-6-oneXC 386

Inchi
InChI=1/C8H8N2O2/c1-4-3-6(11)12-8-7(4)5(2)9-10-8/h3H,1-2H3,(H,9,10)
Canonical Smiles
CC1=CC(=O)OC2=NNC(=C12)C
Properties
Density
1.335 g/cm3
Melting Point
251 °C
Boiling Point
414.4 ℃ at 760mmHg
Refractive Index
1.596
Flash Point
204.4 ℃
Precursor and Product
Computational chemical data

Molecular Weight:164.16132 [g/mol]
Molecular Formula:C8H8N2O2
XLogP3-AA:0.9
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:0
Tautomer Count:8
Exact Mass:164.058578
MonoIsotopic Mass:164.058578
Topological Polar Surface Area:55
Heavy Atom Count:12
Formal Charge:0
Complexity:249
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

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