6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde

C12H12BrNO4 — CID 117499066

IUPAC6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1cc(Br)c(C2CNCCO2)c2c1OCO2
InChIInChI=1S/C12H12BrNO4/c13-8-3-7(5-15)11-12(18-6-17-11)10(8)9-4-14-1-2-16-9/h3,5,9,14H,1-2,4,6H2
InChIKeyUNMFYSWYIVCODK-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.65
Rot. Bonds2

About 6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde

6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde (PubChem CID 117499066) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde
PubChem CID117499066
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1cc(Br)c(C2CNCCO2)c2c1OCO2
InChIInChI=1S/C12H12BrNO4/c13-8-3-7(5-15)11-12(18-6-17-11)10(8)9-4-14-1-2-16-9/h3,5,9,14H,1-2,4,6H2
InChIKeyUNMFYSWYIVCODK-UHFFFAOYSA-N
XLogP1.65
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde (CID 117499066) is 6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde is O=Cc1cc(Br)c(C2CNCCO2)c2c1OCO2.
What is the InChIKey of 6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is UNMFYSWYIVCODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-8-3-7(5-15)11-12(18-6-17-11)10(8)9-4-14-1-2-16-9/h3,5,9,14H,1-2,4,6H2.
What are the key properties of 6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde?
6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 314.14 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 117499066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).