5-Chloro-2-nitrocinnamic acid

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CAS Number

20357-28-2

MDL Number

MFCD00210402

Smiles

OC (=O) \C=C\c1cc (Cl) ccc1[N+] (=O) [O-]

Chemical Information

5-Chloro-2-nitrocinnamic acid

CAS Number	20357-28-2
PubChem CID	5374788
IUPAC Name	(E)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
Molecular Formula	C9H6ClNO4
Molecular Weight	227.60
XLogP	2.3
Topological Polar Surface Area	83.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	286

SMILES

C1=CC(=C(C=C1Cl)/C=C/C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C9H6ClNO4/c10-7-2-3-8(11(14)15)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+

InChIKey

PXHIUBAKYZFXKE-DAFODLJHSA-N

Chemical Structure

2D Structure

CAS: 20357-28-2

CID: 5374788

Formula: C9H6ClNO4

MW: 227.60

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.60
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	226.9985354
Monoisotopic Mass	226.9985354
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	286
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
OR2084-01	2-Chloro-5-nitrocinnamic acid
OR1365-01	4-Chloro-3-nitrocinnamic acid
OR6581-01	2-Nitrocinnamic acid
OR1678	4,5-Dimethoxy-2-nitrocinnamic acid
OR1032143-01	(E) -2-Nitrocinnamic acid
PC501534	4-Bromo-5-fluoro-2-nitrocinnamic acid
OR6582-01	3-Nitrocinnamic acid
OR6583-01	4-Nitrocinnamic acid
OR1093243	5-Chloro-2-isopropoxybenzoic acid
OR360521-01	2-Chloro-5-propoxyphenylboronic acid

Catalog	Name
FC69878-01	2-Chloro-5-nitrocinnamic acid
FC67142-01	5-Chloro-2-nitrocinnamic acid
sc-265592	2-Chloro-5-nitrocinnamic acid, predominantly trans
FH55446-01	2-Hydroxy-5-nitrocinnamic acid
N7560-01	2-Nitrocinnamic acid
FC55159-01	4-Chloro-3-nitrocinnamic acid
FD70232-01	4,5-Dimethoxy-2-nitrocinnamic acid
sc-262270	4', '5- (Methylenedioxy) -2'-nitrocinnamic acid
FC163751-01	Cis-4-Chloro-3-nitrocinnamic acid
BAA01396-01	Trans-2-Nitrocinnamic Acid