5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde

C10H9BrO3 — CID 10825018

IUPAC5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde
SMILESCC1(C)Oc2ccc(Br)c(C=O)c2O1
InChIInChI=1S/C10H9BrO3/c1-10(2)13-8-4-3-7(11)6(5-12)9(8)14-10/h3-5H,1-2H3
InChIKeyWYVRAHMDKLYYMI-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.77
Rot. Bonds1

About 5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde

5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde (PubChem CID 10825018) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde
PubChem CID10825018
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde
SMILESCC1(C)Oc2ccc(Br)c(C=O)c2O1
InChIInChI=1S/C10H9BrO3/c1-10(2)13-8-4-3-7(11)6(5-12)9(8)14-10/h3-5H,1-2H3
InChIKeyWYVRAHMDKLYYMI-UHFFFAOYSA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde (CID 10825018) is 5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde is CC1(C)Oc2ccc(Br)c(C=O)c2O1.
What is the InChIKey of 5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is WYVRAHMDKLYYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-10(2)13-8-4-3-7(11)6(5-12)9(8)14-10/h3-5H,1-2H3.
What are the key properties of 5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde?
5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 257.08 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 10825018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).