AG006ZKC

134997-74-3 | 3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonitrile

AG006ZKC

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CAS Number	134997-74-3
Catalog Number	AG006ZKC(AGN-PC-0N8A03)
Chemical Name	3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonitrile
IUPAC Name	3-oxo-4H-1,4-benzoxazine-6-carbonitrile
InChI	InChI=1S/C9H6N2O2/c10-4-6-1-2-8-7(3-6)11-9(12)5-13-8/h1-3H,5H2,(H,11,12)
InChI Key	WCBILQWUWLALFZ-UHFFFAOYSA-N
MDL Number	MFCD20039908
Molecular Formula	C9H6N2O2
Molecular Weight	174.1561
SMILES	N#CC1=CC=C(C(N2)=C1)OCC2=O
Synonyms	134997-74-3, 3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonitrile, 2H-1,4-Benzoxazine-6-carbonitrile, 3,4-dihydro-3-oxo-, 3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile, 3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonitrile, ACMC-20mvln, SCHEMBL705560, CTK0F4242, DTXSID70443001, WCBILQWUWLALFZ-UHFFFAOYSA-N, 6262AA, MFCD20039908, ZINC39147851, DS-6140, FCH1415444, OR52436, AJ-98766, AK119948, 3-oxo-4H-1,4-benzoxazine-6-carbonitrile, 6-Cyano-2H-1,4-Benzoxazin-3(4H)-one, AX8245364, CS-0062066, A1-04060, 3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-carbonitrile, C9H6N2O2, CID10654813, 9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-triene-3-carbonitrile,

Complexity	268
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	174.043g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	174.159g/mol
Monoisotopic Mass	174.043g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	62.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.6

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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