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6-Methylisatoic anhydride

CAT: 0127-OR400008-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR400008-01Size:100 mg
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CAS Number
20877-81-0
MDL Number
MFCD00797331
Purity
98%
Smiles
Cc1cccc2NC(=O)OC(=O)c12

Chemical Information

5-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
CAS Number20877-81-0
PubChem CID10487522
IUPAC Name5-methyl-1H-3,1-benzoxazine-2,4-dione
Molecular FormulaC9H7NO3
Molecular Weight177.16
XLogP1.4
Topological Polar Surface Area55.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity251
SMILES
CC1=C2C(=CC=C1)NC(=O)OC2=O
InChI
InChI=1S/C9H7NO3/c1-5-3-2-4-6-7(5)8(11)13-9(12)10-6/h2-4H,1H3,(H,10,12)
InChIKey
KJBDXWPWJNDBOS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
CAS: 20877-81-0
CID: 10487522
Formula: C9H7NO3
MW: 177.16
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.16
XLogP31.4
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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