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6-acetylnicotinaldehyde

CAT: 0127-OR1087046Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
20857-20-9
MDL Number
MFCD11036203
Smiles
C1 (cnc (cc1) C (=O) C) C=O

Chemical Information

6-Acetylnicotinaldehyde
CAS Number20857-20-9
PubChem CID45083667
IUPAC Name6-acetylpyridine-3-carbaldehyde
Molecular FormulaC8H7NO2
Molecular Weight149.15
XLogP0.3
Topological Polar Surface Area47
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity167
SMILES
CC(=O)C1=NC=C(C=C1)C=O
InChI
InChI=1S/C8H7NO2/c1-6(11)8-3-2-7(5-10)4-9-8/h2-5H,1H3
InChIKey
NXYBRRBGMFYUIQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Acetylnicotinaldehyde
CAS: 20857-20-9
CID: 45083667
Formula: C8H7NO2
MW: 149.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight149.15
XLogP30.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass149.047678466
Monoisotopic Mass149.047678466
Topological Polar Surface Area47 Ų
Heavy Atom Count11
Formal Charge0
Complexity167
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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