6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine

C8H6ClNO4 — CID 3782934

IUPAC6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C8H6ClNO4/c9-5-3-7-8(14-2-1-13-7)4-6(5)10(11)12/h3-4H,1-2H2
InChIKeyCHSUFMWHKPBFBY-UHFFFAOYSA-N
MW215.59 g/mol
LogP2.02
Rot. Bonds1

About 6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine

6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine (PubChem CID 3782934) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is 6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine
PubChem CID3782934
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C8H6ClNO4/c9-5-3-7-8(14-2-1-13-7)4-6(5)10(11)12/h3-4H,1-2H2
InChIKeyCHSUFMWHKPBFBY-UHFFFAOYSA-N
XLogP2.02
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine (CID 3782934) is 6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine is O=[N+]([O-])c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is CHSUFMWHKPBFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c9-5-3-7-8(14-2-1-13-7)4-6(5)10(11)12/h3-4H,1-2H2.
What are the key properties of 6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 215.59 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-nitro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 3782934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).