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2-Methoxy-1-naphthonitrile

CAT: 0127-OR1004055-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1004055-01Size:100 mg
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CAS Number
16000-39-8
MDL Number
MFCD00003867
Purity
95%
Smiles
COc1ccc2ccccc2c1C#N

Chemical Information

2-Methoxy-1-naphthonitrile
CAS Number16000-39-8
PubChem CID85232
IUPAC Name2-methoxynaphthalene-1-carbonitrile
Molecular FormulaC12H9NO
Molecular Weight183.21
XLogP2.9
Topological Polar Surface Area33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity242
SMILES
COC1=C(C2=CC=CC=C2C=C1)C#N
InChI
InChI=1S/C12H9NO/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-7H,1H3
InChIKey
KPIZWRFKCSLGQK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methoxy-1-naphthonitrile
CAS: 16000-39-8
CID: 85232
Formula: C12H9NO
MW: 183.21
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.21
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass183.068413911
Monoisotopic Mass183.068413911
Topological Polar Surface Area33 Ų
Heavy Atom Count14
Formal Charge0
Complexity242
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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