1,3-Dimethylparabanic Acid

CAT: 1596-AR-C04078-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C04078-01Size:10 Units

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CAS Number

5176-82-9

Synonyms

Dimethylimidazolidinetrione; 1,3-Dimethylimidazolidinetrione; Dimethylparabanic Acid; N, N'-Dimethylparabanic Acid

Molecular Formula

C5H6N2O3

Molecular Weight

142.11

API Name

Caffeine

Chemical Information

Dimethylparabanic acid

structure given in first source

CAS Number	5176-82-9
PubChem CID	123226
IUPAC Name	1,3-dimethylimidazolidine-2,4,5-trione
Molecular Formula	C5H6N2O3
Molecular Weight	142.11
XLogP	-0.5
Topological Polar Surface Area	57.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	201

SMILES

CN1C(=O)C(=O)N(C1=O)C

InChI

InChI=1S/C5H6N2O3/c1-6-3(8)4(9)7(2)5(6)10/h1-2H3

InChIKey

UJYBVDOLXHCNOL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5176-82-9

CID: 123226

Formula: C5H6N2O3

MW: 142.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	142.11
XLogP3	-0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	142.03784206
Monoisotopic Mass	142.03784206
Topological Polar Surface Area	57.7 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	201
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
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AR-S01184-01	3-hydroxyadamantane-1-carboxylic acid
AR-U01113-01	1,3,7-Trimethyluric acid
AR-G02559-01	Docosanoic Acid Glycerol 1,3-Diester
AR-C02641-01	1,3,7-trihydroxyl-cholanic acid
AR-T05864-01	1H-1,2,3-Triazole-1-Acetic Acid
AR-P32949-01	3,3'-Sulfonyldipropanoic Acid
AR-P32851-01	3,3-Dimethoxypropanoic Acid
AR-C03685-01	2- (3-cyano-1-methylguanidino) acetic acid

Catalog	Name
411131-01	1,3-Dimethylparabanic Acid
411132-01	1,3-Dimethylparabanic Acid-d6
FD139103-01	1,3-Dimethylvioluric acid
HY-W014993-01	1,3-Dimethyluric acid
527871	1,3-Dicaffeoylquinic acid
268997-01	1,3-Cyclohexanedicarboxylic acid
258216-01	1,3-Adamantanediacetic acid
258120-01	1,3-Acetonedicarboxylic acid
sc-224921	1,3-Phenylenediacetic acid
OR1002579-01	1,3-Dimethylbarbituric acid