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Nitroso-Caffeidine

CAT: 0572-TRC-N962620-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N962620-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
145438-96-6
Hazard Statement
No Data Available
Smiles
O=C(C1=C(N(N=O)C)N=CN1C)NC
Molecular Formula
C7H11N5O2
Molecular Weight
197.2

Chemical Information

Mononitrosocaffeidine

a nitrosated derivative of caffeidine; structure given in first source

CAS Number145438-96-6
PubChem CID126865
IUPAC NameN,3-dimethyl-5-[methyl(nitroso)amino]imidazole-4-carboxamide
Molecular FormulaC7H11N5O2
Molecular Weight197.19
XLogP-0.2
Topological Polar Surface Area79.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity234
SMILES
CNC(=O)C1=C(N=CN1C)N(C)N=O
InChI
InChI=1S/C7H11N5O2/c1-8-7(13)5-6(12(3)10-14)9-4-11(5)2/h4H,1-3H3,(H,8,13)
InChIKey
YVJMGYAIELXOQU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mononitrosocaffeidine
CAS: 145438-96-6
CID: 126865
Formula: C7H11N5O2
MW: 197.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.19
XLogP3-0.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass197.09127461
Monoisotopic Mass197.09127461
Topological Polar Surface Area79.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity234
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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