AG000S27

1261869-76-4 | 1H-Isoindole-5-carbonitrile, 2,3-dihydro-1-oxo-

AG000S27

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CAS Number	1261869-76-4
Catalog Number	AG000S27(AGN-PC-07YK8I)
Chemical Name	1H-Isoindole-5-carbonitrile, 2,3-dihydro-1-oxo-
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
MDL Number	MFCD12924852
Molecular Formula	C9H6N2O
Molecular Weight	158.1567
SMILES	O=C1NCC2=CC(=CC=C12)C#N
Synonyms	1-oxoisoindoline-5-carbonitrile, 1261869-76-4, 1-oxo-2,3-dihydro-1H-isoindole-5-carbonitrile, 1H-Isoindole-5-carbonitrile, 2,3-dihydro-1-oxo-, ACMC-20a1dg, AMOT0033, SCHEMBL2021324, CTK4B5007, DTXSID70676453, BLPWHFXOHFISJT-UHFFFAOYSA-N, 5067AA, ANW-52706, MFCD12924852, ZINC66338901, AKOS015855730, RTR-030523, TRA0029551, KS-0000003R, AS-42220, AJ-116176, DB-000788, TR-030523, 4CH-023628, AM20020337, FT-0734212, ST24038163, I10-0530, C9H6N2O,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number