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6-Cyanonicotinic acid

CAT: 0127-OR13130-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR13130-01Size:250 mg
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CAS Number
70165-31-0
Synonyms
6-Cyanopyridine-3-carboxylic acid, 5-Carboxy-2-cyanopyridine, 5-Carboxypicolinonitrile
MDL Number
MFCD01318135
Purity
97%
Smiles
OC(=O)c1ccc(nc1)C#N

Chemical Information

6-Cyanopyridine-3-carboxylic acid
CAS Number70165-31-0
PubChem CID2761108
IUPAC Name6-cyanopyridine-3-carboxylic acid
Molecular FormulaC7H4N2O2
Molecular Weight148.12
XLogP0.4
Topological Polar Surface Area74
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity206
SMILES
C1=CC(=NC=C1C(=O)O)C#N
InChI
InChI=1S/C7H4N2O2/c8-3-6-2-1-5(4-9-6)7(10)11/h1-2,4H,(H,10,11)
InChIKey
WMHSQCDPPJRWIL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Cyanopyridine-3-carboxylic acid
CAS: 70165-31-0
CID: 2761108
Formula: C7H4N2O2
MW: 148.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight148.12
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass148.027277375
Monoisotopic Mass148.027277375
Topological Polar Surface Area74 Ų
Heavy Atom Count11
Formal Charge0
Complexity206
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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