5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole

C9H6BrNO4 — CID 5358632

IUPAC5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESO=[N+]([O-])/C=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H6BrNO4/c10-7-4-9-8(14-5-15-9)3-6(7)1-2-11(12)13/h1-4H,5H2/b2-1+
InChIKeyUKQZUXNFVBFRRY-OWOJBTEDSA-N
MW272.05 g/mol
LogP2.43
Rot. Bonds2

About 5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole

5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole (PubChem CID 5358632) has the molecular formula C9H6BrNO4 and a molecular weight of 272.05 g/mol. Its IUPAC name is 5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
PubChem CID5358632
Molecular FormulaC9H6BrNO4
Molecular Weight272.05 g/mol
Exact Mass270.95
IUPAC Name5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESO=[N+]([O-])/C=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H6BrNO4/c10-7-4-9-8(14-5-15-9)3-6(7)1-2-11(12)13/h1-4H,5H2/b2-1+
InChIKeyUKQZUXNFVBFRRY-OWOJBTEDSA-N
XLogP2.43
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.05
LogP ≤ 52.43
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 5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The IUPAC name of 5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole (CID 5358632) is 5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is O=[N+]([O-])/C=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of 5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The InChIKey is UKQZUXNFVBFRRY-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6BrNO4/c10-7-4-9-8(14-5-15-9)3-6(7)1-2-11(12)13/h1-4H,5H2/b2-1+.
What are the key properties of 5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole has a molecular weight of 272.05 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is sourced from PubChem (CID 5358632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).