2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde

C11H7NO4 — CID 53407581

IUPAC2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C11H7NO4/c13-4-8-5-14-11(12-8)7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2
InChIKeyLKKAPSMWLSOIEN-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.88
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde

2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 53407581) has the molecular formula C11H7NO4 and a molecular weight of 217.18 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID53407581
Molecular FormulaC11H7NO4
Molecular Weight217.18 g/mol
Exact Mass217.04
IUPAC Name2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde
SMILESO=Cc1coc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C11H7NO4/c13-4-8-5-14-11(12-8)7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2
InChIKeyLKKAPSMWLSOIEN-UHFFFAOYSA-N
XLogP1.88
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde
CID 50990810
2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
CID 2372912
4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde
CID 83918199
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299
5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
CID 63692453
5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
CID 112572224
2-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethoxymethyl)-1,3-oxazole
CID 118342199
2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 1096448
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde (CID 53407581) is 2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde is O=Cc1coc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is LKKAPSMWLSOIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4/c13-4-8-5-14-11(12-8)7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde?
2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 217.18 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 53407581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).