7-Nitro-1,4-benzodioxane-5-carbonyl chloride

HCID 20544745

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(Cl)c1cc([N+](=O)[O-])cc2c1OCCO2
InChIKey: XLYXGMVNKJTUJZ-UHFFFAOYSA-N
Molecular formula: C9H6ClNO5
Average molar mass: 243.6 g/mol

Names & identifiers

Preferred name: 7-Nitro-1,4-benzodioxane-5-carbonyl chloride
IUPAC: 7-nitro-2,3-dihydro-1,4-benzodioxine-5-carbonyl chloride

Names & synonyms

SCHEMBL11270404XLYXGMVNKJTUJZ-UHFFFAOYSA-N7-nitro-1,4-benzodioxane-5-carbonyl chloride

Database identifiers

PubChem CID: 20544745

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 81.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 305

Related reactions

14 records

New reaction record

HRID 127448As productuspto-grants-1981_03

HRID 127449As reactantuspto-grants-1981_03

HRID 175015As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 1118020As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1413186As productuspto-grants-1981_02

HRID 1413187As reactantuspto-grants-1981_02

HRID 1660039As productuspto-grants-1981_12

HRID 1660040As reactantuspto-grants-1981_12

Compound notes

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