AG000RZ9

1261726-80-0 | 1H-Isoindole-5-carbonitrile, 2,3-dihydro-3-oxo-

AG000RZ9

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CAS Number	1261726-80-0
Catalog Number	AG000RZ9(AGN-PC-02K3P9)
Chemical Name	1H-Isoindole-5-carbonitrile, 2,3-dihydro-3-oxo-
IUPAC Name	3-oxo-1,2-dihydroisoindole-5-carbonitrile
InChI	InChI=1S/C9H6N2O/c10-4-6-1-2-7-5-11-9(12)8(7)3-6/h1-3H,5H2,(H,11,12)
InChI Key	OBXKDLJQBYJDHR-UHFFFAOYSA-N
MDL Number	MFCD00022761
Molecular Formula	C9H6N2O
Molecular Weight	158.1567
SMILES	N#Cc1ccc2c(c1)C(=O)NC2
Synonyms	3-oxoisoindoline-5-carbonitrile, 1261726-80-0, 3-oxo-2,3-dihydro-1H-isoindole-5-carbonitrile, AK-50992, 1H-Isoindole-5-carbonitrile, 2,3-dihydro-3-oxo-, SCHEMBL2041218, CTK4B5003, KS-00000OXV, DTXSID40599923, OBXKDLJQBYJDHR-UHFFFAOYSA-N, 5059AA, ANW-52707, MFCD12924851, ZINC66338904, AKOS015855729, CM10252, CS-W006702, FCH1144811, RTR-030524, DS-15749, AJ-116177, AX8215943, TR-030524, 4CH-003298, AM20020336, FT-0710648, ST24022974, O19305, I10-0531, C9H6N2O, 2-phenylquinoline-7-carbaldehyde, 1H-Isoindole-5-carbonitrile,2,3-dihydro-3-oxo-, 867162-43-4,

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

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