Entacapone Impurity 125

CAT: 1299-RM-E206425-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E206425-01Size:10 mg

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CAS Number

1198424-70-2

Synonyms

2,5-dinitrobenzaldehyde

Molecular Formula

C7H4N2O5

Molecular Weight

196.12

Target Alternative Name

Entacapone

Chemical Information

2,5-Dinitrobenzaldehyde

CAS Number	1198424-70-2
PubChem CID	19046921
IUPAC Name	2,5-dinitrobenzaldehyde
Molecular Formula	C7H4N2O5
Molecular Weight	196.12
XLogP	1
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	256

SMILES

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

InChI

InChI=1S/C7H4N2O5/c10-4-5-3-6(8(11)12)1-2-7(5)9(13)14/h1-4H

InChIKey

MCQDLKFHFLTMAM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1198424-70-2

CID: 19046921

Formula: C7H4N2O5

MW: 196.12

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	196.12
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	196.01202123
Monoisotopic Mass	196.01202123
Topological Polar Surface Area	109 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	256
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

Catalog	Name
AR-E01373-01	Entacapone EP Impurity A (cis-Entacapone)
AR-E01389-01	Entacapone Impurity 4
AR-E09855-01	Entacapone Impurity 15
AR-E09859-01	Entacapone Impurity 20
AR-E01395-01	Entacapone Amide Impurity
AR-E01394-01	Entacapone Impurity 9
AR-E01392-01	Entacapone Impurity 7
AR-E01386-01	Entacapone Impurity 2
AR-E09858-01	Entacapone Impurity 18
AR-E01398-01	Entacapone Impurity 13