1- (4-Nitrophenyl) -2-nitropropene

CAT: 0926-FN66557-01Size: 0.25 gDry Ice: NoHazardous: No

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CAT#:0926-FN66557-01Size:0.25 g

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CAS Number

52287-53-3

Synonyms

4-Nitro-omega-Nitrostyrene;1-Nitro-4-[ (1E) -2-nitroprop-1-en-1-yl]benzene; benzene, 1-nitro-4-[ (1E) -2-nitro-1-propenyl]-

MDL Number

MFCD00176486

Smiles

C/C (=C\C1=CC=C (C=C1) [N+] (=O) [O-]) /[N+] (=O) [O-]

Molecular Formula

C9H8N2O4

Molecular Weight

208.17 g/mol

Controlled

Chemical Information

1-nitro-4-[(1E)-2-nitroprop-1-en-1-yl]benzene

CAS Number	52287-53-3
PubChem CID	5355964
IUPAC Name	1-nitro-4-[(E)-2-nitroprop-1-enyl]benzene
Molecular Formula	C9H8N2O4
Molecular Weight	208.17
XLogP	2.3
Topological Polar Surface Area	91.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	281

SMILES

C/C(=C\C1=CC=C(C=C1)[N+](=O)[O-])/[N+](=O)[O-]

InChI

InChI=1S/C9H8N2O4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3/b7-6+

InChIKey

KSKLHQQKAFMWSA-VOTSOKGWSA-N

Chemical Structure

2D Structure

CAS: 52287-53-3

CID: 5355964

Formula: C9H8N2O4

MW: 208.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	208.17
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	208.04840674
Monoisotopic Mass	208.04840674
Topological Polar Surface Area	91.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	281
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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FT65840-01	1- (2,4,6-Trimethylphenyl) -2-nitropropene
FT66005-01	1- (3,4,5-Trimethoxyphenyl) -2-nitropropene

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