1(3H)-Isobenzofuranone, 3-methyl-6-nitro-

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Basic information

CAS: 58335-58-3
Standard SMILES: CC1OC(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: DJBQBNLHDSCAJI-UHFFFAOYSA-N
Molecular formula: C9H7NO4
Average molar mass: 193.16 g/mol
Monoisotopic mass: 193.0375077

Names & identifiers

Preferred name: 1(3H)-Isobenzofuranone, 3-methyl-6-nitro-
IUPAC: 3-methyl-6-nitro-3H-2-benzofuran-1-one

Names & synonyms

58335-58-3DTXSID108758471(3H)-Isobenzofuranone, 3-methyl-6-nitro-RefChem:211728DTXCID5010139643-Methyl-6-nitro-3H-isobenzofuran-1-one3-methyl-6-nitrophthalide6-Nitro-3-methyl-phthalidSCHEMBL6673213DJBQBNLHDSCAJI-UHFFFAOYSA-N3-Methyl-6-nitro-2-benzofuran-1(3H)-one

Database identifiers

CAS: 58335-58-3
PubChem CID: 487780
DTXSID: DTXSID10875847

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 272

Related reactions

1 records

New reaction record

HRID 1061447As reactantuspto-grants-2003_02

Compound notes

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