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methyl 4-(1,3-dioxoisoindol-2-yl)butanoate

methyl 4-(1,3-dioxoisoindol-2-yl)butanoate

CAS: 39739-03-2

Formula: C13H13NO4

SMILES: COC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O

IUPAC: methyl 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoate

InChI: InChI=1S/C13H13NO4/c1-18-11(15)7-4-8-14-12(16)9-5-2-3-6-10(9)13(14)17/h2-3,5-6H,4,7-8H2,1H3

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 XZGSPVJYILSEIY-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 64.52
Topological Polar Surface Area 63.68
Polarizability 24.16
Ring Count 2
Rotatable Bond Count 5

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