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5-Formyl-2-nitrobenzonitrile

CAT: 0127-OR1035975-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1035975-01Size:100 mg
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CAS Number
203179-02-6
Purity
98%
Smiles
C1=CC(=C(C=C1C=O)C#N)[N+](=O)[O-]

Chemical Information

3-Cyano-4-nitrobenzaldehyde
CAS Number203179-02-6
PubChem CID11240774
IUPAC Name5-formyl-2-nitrobenzonitrile
Molecular FormulaC8H4N2O3
Molecular Weight176.13
XLogP1
Topological Polar Surface Area86.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity262
SMILES
C1=CC(=C(C=C1C=O)C#N)[N+](=O)[O-]
InChI
InChI=1S/C8H4N2O3/c9-4-7-3-6(5-11)1-2-8(7)10(12)13/h1-3,5H
InChIKey
PAFVJMRUNSXWEM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Cyano-4-nitrobenzaldehyde
CAS: 203179-02-6
CID: 11240774
Formula: C8H4N2O3
MW: 176.13
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight176.13
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass176.02219199
Monoisotopic Mass176.02219199
Topological Polar Surface Area86.7 Ų
Heavy Atom Count13
Formal Charge0
Complexity262
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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