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Dinitrosocaffeidine

CAT: 0572-TRC-D536290-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D536290-10MGSize:10 mg
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CAS Number
145438-97-7
Synonyms
1H-Imidazole-5-carboxamide, N,1-dimethyl-4-(methylnitrosoamino)-N-nitroso- (9CI, ACI); N,1-Dimethyl-4-(methylnitrosoamino)-N-nitroso-1H-imidazole-5-carboxamide (ACI)
Hazard Statement
No Data Available
Smiles
O=NN(C(=O)C1=C(N=CN1C)N(N=O)C)C
Molecular Formula
C7 H10 N6 O3
Molecular Weight
226.1927
InChI
InChI=1S/C7H10N6O3/c1-11-4-8-6(12(2)9-15)5(11)7(14)13(3)10-16/h4H,1-3H3
Additionnal Information
IUPAC name: N,3-dimethyl-5-[methyl(nitroso)amino]-N-nitrosoimidazole-4-carboxamide

Chemical Information

Dinitrosocaffeidine

a nitrosated derivative of caffeidine; structure given in first source

CAS Number145438-97-7
PubChem CID126866
IUPAC NameN,3-dimethyl-5-[methyl(nitroso)amino]-N-nitrosoimidazole-4-carboxamide
Molecular FormulaC7H10N6O3
Molecular Weight226.19
XLogP-0.3
Topological Polar Surface Area100
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity298
SMILES
CN1C=NC(=C1C(=O)N(C)N=O)N(C)N=O
InChI
InChI=1S/C7H10N6O3/c1-11-4-8-6(12(2)9-15)5(11)7(14)13(3)10-16/h4H,1-3H3
InChIKey
GMZOUDFUPHOZBW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dinitrosocaffeidine
CAS: 145438-97-7
CID: 126866
Formula: C7H10N6O3
MW: 226.19
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.19
XLogP3-0.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass226.08143820
Monoisotopic Mass226.08143820
Topological Polar Surface Area100 Ų
Heavy Atom Count16
Formal Charge0
Complexity298
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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