2-Hydroxy-5-nitrocinnamic acid

CAT: 0926-FH55446-02Size: 1000 mgDry Ice: NoHazardous: No

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CAT#:0926-FH55446-02Size:1000 mg

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CAS Number

50396-49-1

MDL Number

MFCD02258851

Smiles

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

Molecular Formula

C9H7NO5

Molecular Weight

209.16 g/mol

Controlled

Chemical Information

2-Hydroxy-5-nitrocinnamic acid

CAS Number	50396-49-1
PubChem CID	12130320
IUPAC Name	(E)-3-(2-hydroxy-5-nitrophenyl)prop-2-enoic acid
Molecular Formula	C9H7NO5
Molecular Weight	209.16
XLogP	0.9
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	283

SMILES

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

InChI

InChI=1S/C9H7NO5/c11-8-3-2-7(10(14)15)5-6(8)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1+

InChIKey

PJUYGYRWUMRDEI-DAFODLJHSA-N

Chemical Structure

2D Structure

CAS: 50396-49-1

CID: 12130320

Formula: C9H7NO5

MW: 209.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	209.16
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	209.03242232
Monoisotopic Mass	209.03242232
Topological Polar Surface Area	103 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	283
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
FH67918-01	4-Hydroxy-3-nitrocinnamic acid
FC69878-01	2-Chloro-5-nitrocinnamic acid
FC67142-01	5-Chloro-2-nitrocinnamic acid
FN67686-01	2-Nitrocinnamic acid
FD70232-01	4,5-Dimethoxy-2-nitrocinnamic acid
BAA01396-01	Trans-2-Nitrocinnamic Acid
FB70063-01	4-Bromo-2-nitrocinnamic acid
AAA55568-01	Trans-3-Nitrocinnamic acid
FN38644-01	Trans-3-Nitrocinnamic acid
FN30623-01	Trans-4-Nitrocinnamic acid

Catalog	Name
OR13070	5-Chloro-2-nitrocinnamic acid
OR2084-01	2-Chloro-5-nitrocinnamic acid
N7560-01	2-Nitrocinnamic acid
sc-277728	4,5-Dimethoxy-2-nitrocinnamic acid
sc-262270	4', '5- (Methylenedioxy) -2'-nitrocinnamic acid
sc-237167	Trans-2-Nitrocinnamic acid
OR1032143-01	(E) -2-Nitrocinnamic acid
sc-265592	2-Chloro-5-nitrocinnamic acid, predominantly trans
PC501534	4-Bromo-5-fluoro-2-nitrocinnamic acid
HY-W015069-01	4-Nitrocinnamic acid