2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde

C9H7BrO3 — CID 174358581

IUPAC2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
SMILESO=CC(Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H7BrO3/c10-7(4-11)6-1-2-8-9(3-6)13-5-12-8/h1-4,7H,5H2
InChIKeyRTANVTOHAQLBSY-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.05
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde

2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde (PubChem CID 174358581) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
PubChem CID174358581
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
SMILESO=CC(Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H7BrO3/c10-7(4-11)6-1-2-8-9(3-6)13-5-12-8/h1-4,7H,5H2
InChIKeyRTANVTOHAQLBSY-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
2-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 87256824
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid
CID 116940833
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
[1,3-benzodioxol-5-yl(nitro)methyl] formate
CID 54078447
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
CID 7021269
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde (CID 174358581) is 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde is O=CC(Br)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde?
The InChIKey is RTANVTOHAQLBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-7(4-11)6-1-2-8-9(3-6)13-5-12-8/h1-4,7H,5H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde?
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde has a molecular weight of 243.06 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde is sourced from PubChem (CID 174358581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).