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100060-32-0 | 3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)propanenitrile
CAS No: 100060-32-0 Catalog No: AG00IT2G MDL No:MFCD02186115
Product Description
Catalog Number:
AG00IT2G
Chemical Name:
3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)propanenitrile
CAS Number:
100060-32-0
Molecular Formula:
C11H12N2O2
Molecular Weight:
204.2252
MDL Number:
MFCD02186115
IUPAC Name:
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanenitrile
InChI:
InChI=1S/C11H12N2O2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,8-9H,3-5,7H2
InChI Key:
PKYUPUXERJBLBN-UHFFFAOYSA-N
SMILES:
N#CCCN1C(=O)C2C(C1=O)CC=CC2
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.09g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.229g/mol
Monoisotopic Mass:
204.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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