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13047-09-1 | 3-Pyrazolidinone, 4,4-dimethyl-1-(2-methylphenyl)-
CAS No: 13047-09-1 Catalog No: AG000UHD MDL No:
Product Description
Catalog Number:
AG000UHD
Chemical Name:
3-Pyrazolidinone, 4,4-dimethyl-1-(2-methylphenyl)-
CAS Number:
13047-09-1
Molecular Formula:
C12H16N2O
Molecular Weight:
204.2682
IUPAC Name:
4,4-dimethyl-1-(2-methylphenyl)pyrazolidin-3-one
InChI:
InChI=1S/C12H16N2O/c1-9-6-4-5-7-10(9)14-8-12(2,3)11(15)13-14/h4-7H,8H2,1-3H3,(H,13,15)
InChI Key:
ATMWIFZMMKMFRN-UHFFFAOYSA-N
SMILES:
O=C1NN(CC1(C)C)c1ccccc1C
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.126g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.273g/mol
Monoisotopic Mass:
204.126g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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