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2-Nitrobenzaldehyde Semicarbazone

CAT: 0572-TRC-N492150-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N492150-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16004-43-6
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
NC(=O)N\N=C\c1ccccc1[N+](=O)[O-]
Molecular Formula
C8 H8 N4 O3
Molecular Weight
208.17
InChI
InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+
Additionnal Information
IUPAC name: [(E)-(2-nitrophenyl)methylideneamino]urea
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Nitrobenzaldehyde semicarbazone
CAS Number16004-43-6
PubChem CID6870110
IUPAC Name[(E)-(2-nitrophenyl)methylideneamino]urea
Molecular FormulaC8H8N4O3
Molecular Weight208.17
XLogP1
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity274
SMILES
C1=CC=C(C(=C1)/C=N/NC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+
InChIKey
OEOKLBSECDAYSM-BJMVGYQFSA-N
Chemical Structure
2D Structure
2D structure of 2-Nitrobenzaldehyde semicarbazone
CAS: 16004-43-6
CID: 6870110
Formula: C8H8N4O3
MW: 208.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.17
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass208.05964013
Monoisotopic Mass208.05964013
Topological Polar Surface Area113 Ų
Heavy Atom Count15
Formal Charge0
Complexity274
Isotope Atom Count0
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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