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1,3-dioxoisoindol-2-yl 3-methylbutanoate

1,3-dioxoisoindol-2-yl 3-methylbutanoate

CAS: 2125731-81-7

Formula: C13H13NO4

SMILES: CC(C)CC(=O)ON1C(=O)C2=C(C=CC=C2)C1=O

IUPAC: 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 3-methylbutanoate

InChI: InChI=1S/C13H13NO4/c1-8(2)7-11(15)18-14-12(16)9-5-3-4-6-10(9)13(14)17/h3-6,8H,7H2,1-2H3

Composition: C (63.15%), H (5.30%), N (5.67%), O (25.88%)

Molar Mass: 247.25

Atom Count: 31

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 247.084457903
Formal Charge 0
FSP3 0.31
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey CGRLBLQIGHRSOJ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 64.01
Topological Polar Surface Area 63.68
Polarizability 24.16
Ring Count 2
Rotatable Bond Count 4

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