Leflunomide Impurity 7

CAT: 1596-AR-L06686-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-L06686-01Size:10 Units

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CAS Number

88511-40-4

Molecular Formula

C5H5NO3

Molecular Weight

127.10

API Name

Leflunomide

Chemical Information

Leflunomide Impurity 7

CAS Number	88511-40-4
PubChem CID	20217100
IUPAC Name	2-cyano-3-oxobutanoic acid
Molecular Formula	C5H5NO3
Molecular Weight	127.10
XLogP	-0.4
Topological Polar Surface Area	78.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	9
Formal Charge	0
Complexity	188

SMILES

CC(=O)C(C#N)C(=O)O

InChI

InChI=1S/C5H5NO3/c1-3(7)4(2-6)5(8)9/h4H,1H3,(H,8,9)

InChIKey

DEAGCAOJVRQUPK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 88511-40-4

CID: 20217100

Formula: C5H5NO3

MW: 127.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	127.10
XLogP3	-0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	127.026943022
Monoisotopic Mass	127.026943022
Topological Polar Surface Area	78.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	188
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
Compound Is Canonicalized	Yes