2-Nitrophenylpyruvic acid

CAT: 0063-15542679Size: 1 gDry Ice: NoHazardous: No

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CAT#:0063-15542679Size:1 g

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CAS Number

5461-32-5

Chemical Information

3-(2-Nitrophenyl)-2-oxopropanoic acid

structure

CAS Number	5461-32-5
PubChem CID	79583
IUPAC Name	3-(2-nitrophenyl)-2-oxopropanoic acid
Molecular Formula	C9H7NO5
Molecular Weight	209.16
XLogP	1.5
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	283

SMILES

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

InChI

InChI=1S/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)

InChIKey

CGCWRLDEYHZQCW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5461-32-5

CID: 79583

Formula: C9H7NO5

MW: 209.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	209.16
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	209.03242232
Monoisotopic Mass	209.03242232
Topological Polar Surface Area	100 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	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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