6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole

C15H9Br2NO7 — CID 158841753

IUPAC6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
SMILESO=Cc1cc2c(cc1Br)OCO2.O=[N+]([O-])c1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H5BrO3.C7H4BrNO4/c9-6-2-8-7(11-4-12-8)1-5(6)3-10;8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-3H,4H2;1-2H,3H2
InChIKeyIYIHQYPGGZGBNA-UHFFFAOYSA-N
MW475.05 g/mol
LogP4.08
Rot. Bonds2

About 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole

6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole (PubChem CID 158841753) has the molecular formula C15H9Br2NO7 and a molecular weight of 475.05 g/mol. Its IUPAC name is 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
PubChem CID158841753
Molecular FormulaC15H9Br2NO7
Molecular Weight475.05 g/mol
Exact Mass472.87
IUPAC Name6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
SMILESO=Cc1cc2c(cc1Br)OCO2.O=[N+]([O-])c1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H5BrO3.C7H4BrNO4/c9-6-2-8-7(11-4-12-8)1-5(6)3-10;8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-3H,4H2;1-2H,3H2
InChIKeyIYIHQYPGGZGBNA-UHFFFAOYSA-N
XLogP4.08
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.05
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole?
The IUPAC name of 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole (CID 158841753) is 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole.
What is the SMILES notation for 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole?
The canonical SMILES for 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole is O=Cc1cc2c(cc1Br)OCO2.O=[N+]([O-])c1cc2c(cc1Br)OCO2.
What is the InChIKey of 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole?
The InChIKey is IYIHQYPGGZGBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO3.C7H4BrNO4/c9-6-2-8-7(11-4-12-8)1-5(6)3-10;8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-3H,4H2;1-2H,3H2.
What are the key properties of 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole?
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole has a molecular weight of 475.05 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole is sourced from PubChem (CID 158841753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).