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Home > Indoles and Oxindole > 1261869-76-4
1261869-76-4 | 1H-Isoindole-5-carbonitrile, 2,3-dihydro-1-oxo-
CAS No: 1261869-76-4 Catalog No: AG000S27 MDL No:MFCD12924852
Product Description
Catalog Number:
AG000S27
Chemical Name:
1H-Isoindole-5-carbonitrile, 2,3-dihydro-1-oxo-
CAS Number:
1261869-76-4
Molecular Formula:
C9H6N2O
Molecular Weight:
158.1567
MDL Number:
MFCD12924852
IUPAC Name:
1-oxo-2,3-dihydroisoindole-5-carbonitrile
InChI:
InChI=1S/C9H6N2O/c10-4-6-1-2-8-7(3-6)5-11-9(8)12/h1-3H,5H2,(H,11,12)
InChI Key:
BLPWHFXOHFISJT-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)CNC2=O
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.048g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
158.16g/mol
Monoisotopic Mass:
158.048g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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