CAS 216210-55-8

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Also known as: Dtxsid101227220, 216210-55-8

Molecular Formula

C₁₁H₁₂N₂O₅

Molecular Weight

252.22 g/mol

InChI Key

JPWQQHHJXYHPCS-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-amino-3-nitrophenyl)-3-methyl-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C11H12N2O5/c1-6(4-10(14)15)11(16)7-2-3-8(12)9(5-7)13(17)18/h2-3,5-6H,4,12H2,1H3,(H,14,15)

2.1.3 InChI Key

JPWQQHHJXYHPCS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid101227220

2. 216210-55-8

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂N₂O₅
Molecular Weight	252.22 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	126
Heavy Atom Count	18
Formal Charge	0
Complexity	352
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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