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5-Methylisatoic anhydride

CAT: 0926-EAA69299-01Size: 0.25 gDry Ice: NoHazardous: No
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CAT#:0926-EAA69299-01Size:0.25 g
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CAS Number
4692-99-3
MDL Number
MFCD06809783
Smiles
CC1=CC2=C (C=C1) C (=O) C (=O) N2C (=O) OC (=O) N3C4=C (C=CC (=C4) C) C (=O) C3=O
Molecular Formula
C9H7NO3
Molecular Weight
177.16 g/mol
Controlled
No

Chemical Information

5-Methylisatoic anhydride
CAS Number4692-99-3
PubChem CID294478
IUPAC Name6-methyl-1H-3,1-benzoxazine-2,4-dione
Molecular FormulaC9H7NO3
Molecular Weight177.16
XLogP1.1
Topological Polar Surface Area55.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity251
SMILES
CC1=CC2=C(C=C1)NC(=O)OC2=O
InChI
InChI=1S/C9H7NO3/c1-5-2-3-7-6(4-5)8(11)13-9(12)10-7/h2-4H,1H3,(H,10,12)
InChIKey
IIXZSGIPOINDJO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Methylisatoic anhydride
CAS: 4692-99-3
CID: 294478
Formula: C9H7NO3
MW: 177.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.16
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass177.042593085
Monoisotopic Mass177.042593085
Topological Polar Surface Area55.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity251
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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