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2-(but-3-yn-1-yl)isoindole-1,3-dione

2-(but-3-yn-1-yl)isoindole-1,3-dione

CAS: 14396-90-8

Formula: C12H9NO2

SMILES: O=C1N(CCC#C)C(=O)C2=CC=CC=C12

IUPAC: 2-(but-3-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

InChI: InChI=1S/C12H9NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h1,4-7H,3,8H2

Composition: C (72.35%), H (4.55%), N (7.03%), O (16.06%)

Molar Mass: 199.209

Atom Count: 24

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 199.063328534
Formal Charge 0
FSP3 0.17
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey YIMNQWSIQLKYOZ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 56.55
Topological Polar Surface Area 37.38
Polarizability 20.4
Ring Count 2
Rotatable Bond Count 2

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