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Nitrofurantoin-13C3

CAT: 0572-TRC-N493852-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N493852-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217226-46-4
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[O-][N+](=O)c1oc(\C=N\N2[13CH2][13C](=O)N[13C]2=O)cc1
Molecular Formula
13C3 C5 H6 N4 O5
Molecular Weight
241.14
InChI
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+/i4+1,6+1,8+1
Additionnal Information
IUPAC name: 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-(2,4,5-^{13}C_{3})1,3-diazolidine-2,4-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Nitrofurantoin-13C3
CAS Number1217226-46-4
PubChem CID46782485
IUPAC Name1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-(2,4,5-13C3)1,3-diazolidine-2,4-dione
Molecular FormulaC8H6N4O5
Molecular Weight241.14
XLogP-0.5
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity390
SMILES
[13CH2]1[13C](=O)N[13C](=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+/i4+1,6+1,8+1
InChIKey
NXFQHRVNIOXGAQ-PZGYLZBDSA-N
Chemical Structure
2D Structure
2D structure of Nitrofurantoin-13C3
CAS: 1217226-46-4
CID: 46782485
Formula: C8H6N4O5
MW: 241.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight241.14
XLogP3-0.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass241.04388381
Monoisotopic Mass241.04388381
Topological Polar Surface Area121 Ų
Heavy Atom Count17
Formal Charge0
Complexity390
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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