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1-Hydroxyisoquinoline

CAT: 0926-FH24372-02Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-FH24372-02Size:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
491-30-5
Synonyms
1 (2H) -Isoquinolinone; Isocarbostyril;1 (2H) -Isoquinolone
MDL Number
MFCD00006899
Smiles
C1=CC=C2C (=C1) C=CNC2=O
Molecular Formula
C9H7NO
Molecular Weight
145.16 g/mol
Controlled
No

Chemical Information

1(2H)-Isoquinolinone

Isoquinolin-1(2H)-one is a member of isoquinolines.

CAS Number491-30-5
PubChem CID10284
IUPAC Name2H-isoquinolin-1-one
Molecular FormulaC9H7NO
Molecular Weight145.16
XLogP1.3
Topological Polar Surface Area29.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity198
SMILES
C1=CC=C2C(=C1)C=CNC2=O
InChI
InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
InChIKey
VDBNYAPERZTOOF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1(2H)-Isoquinolinone
CAS: 491-30-5
CID: 10284
Formula: C9H7NO
MW: 145.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight145.16
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass145.052763847
Monoisotopic Mass145.052763847
Topological Polar Surface Area29.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity198
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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