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120125-66-8 | 1H-2-Benzopyran-1-one, 3,4-dihydro-8-methoxy-3,4-dimethyl-
CAS No: 120125-66-8 Catalog No: AG000QCT MDL No:
Product Description
Catalog Number:
AG000QCT
Chemical Name:
1H-2-Benzopyran-1-one, 3,4-dihydro-8-methoxy-3,4-dimethyl-
CAS Number:
120125-66-8
Molecular Formula:
C12H14O3
Molecular Weight:
206.2378
IUPAC Name:
[1-(cyanomethyl)-5-oxopyrrolidin-3-yl] acetate
InChI:
InChI=1S/C8H10N2O3/c1-6(11)13-7-4-8(12)10(5-7)3-2-9/h7H,3-5H2,1H3
InChI Key:
MRLJFEYJWZJMIJ-UHFFFAOYSA-N
SMILES:
COc1cccc2c1C(=O)OC(C2C)C
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.069g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
182.179g/mol
Monoisotopic Mass:
182.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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