NSC-207895

CAT: 0024-sc-364550Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-364550Size:5 mg

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CAS Number

58131-57-0

Chemical Information

4-(4-Methyl-1-piperazinyl)-7-nitro-2,1,3-benzoxadiazole 3-oxide

CAS Number	58131-57-0
PubChem CID	42640
IUPAC Name	4-(4-methylpiperazin-1-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
Molecular Formula	C11H13N5O4
Molecular Weight	279.25
XLogP	1.2
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Heavy Atom Count	20
Formal Charge	0
Complexity	370

SMILES

CN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]

InChI

InChI=1S/C11H13N5O4/c1-13-4-6-14(7-5-13)9-3-2-8(15(17)18)10-11(9)16(19)20-12-10/h2-3H,4-7H2,1H3

InChIKey

MWFZDJLPWDCQIL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 58131-57-0

CID: 42640

Formula: C11H13N5O4

MW: 279.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	279.25
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	279.09675391
Monoisotopic Mass	279.09675391
Topological Polar Surface Area	104 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	370
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes