6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran

C9H8ClNO4 — CID 67768396

IUPAC6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran
SMILESO=[N+]([O-])c1cc2c(cc1OCCl)OCC2
InChIInChI=1S/C9H8ClNO4/c10-5-15-9-4-8-6(1-2-14-8)3-7(9)11(12)13/h3-4H,1-2,5H2
InChIKeyACFWNBBKPVJSET-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.10
Rot. Bonds3

About 6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran

6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran (PubChem CID 67768396) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran
PubChem CID67768396
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran
SMILESO=[N+]([O-])c1cc2c(cc1OCCl)OCC2
InChIInChI=1S/C9H8ClNO4/c10-5-15-9-4-8-6(1-2-14-8)3-7(9)11(12)13/h3-4H,1-2,5H2
InChIKeyACFWNBBKPVJSET-UHFFFAOYSA-N
XLogP2.10
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran (CID 67768396) is 6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran is O=[N+]([O-])c1cc2c(cc1OCCl)OCC2.
What is the InChIKey of 6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran?
The InChIKey is ACFWNBBKPVJSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c10-5-15-9-4-8-6(1-2-14-8)3-7(9)11(12)13/h3-4H,1-2,5H2.
What are the key properties of 6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran?
6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran has a molecular weight of 229.62 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethoxy)-5-nitro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 67768396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).