5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde

C12H10N2O4 — CID 117367304

IUPAC5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
SMILESNc1oncc1-c1ccc(C=O)c2c1OCCO2
InChIInChI=1S/C12H10N2O4/c13-12-9(5-14-18-12)8-2-1-7(6-15)10-11(8)17-4-3-16-10/h1-2,5-6H,3-4,13H2
InChIKeyBESLEXZXZPMJBJ-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.51
Rot. Bonds2

About 5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde

5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde (PubChem CID 117367304) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde.

Molecular Properties

Compound Name5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
PubChem CID117367304
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
SMILESNc1oncc1-c1ccc(C=O)c2c1OCCO2
InChIInChI=1S/C12H10N2O4/c13-12-9(5-14-18-12)8-2-1-7(6-15)10-11(8)17-4-3-16-10/h1-2,5-6H,3-4,13H2
InChIKeyBESLEXZXZPMJBJ-UHFFFAOYSA-N
XLogP1.51
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine
CID 117310663
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
4-(4-methylsulfonyl-1,3-benzodioxol-5-yl)-1,2-oxazol-5-amine
CID 117453434
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84695335
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244
4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-5-amine
CID 117344229
5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84673869
4-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine
CID 117367649
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
4-(2,5-dichloroquinolin-6-yl)-1,2-oxazol-5-amine
CID 117449345
4-(2-fluoro-4-methylsulfonylphenyl)-1,2-oxazol-5-amine
CID 117393713
5-(5-amino-1,2-oxazol-4-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 117359712

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The IUPAC name of 5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde (CID 117367304) is 5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde.
What is the SMILES notation for 5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The canonical SMILES for 5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde is Nc1oncc1-c1ccc(C=O)c2c1OCCO2.
What is the InChIKey of 5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The InChIKey is BESLEXZXZPMJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-12-9(5-14-18-12)8-2-1-7(6-15)10-11(8)17-4-3-16-10/h1-2,5-6H,3-4,13H2.
What are the key properties of 5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde has a molecular weight of 246.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1,2-oxazol-4-yl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde is sourced from PubChem (CID 117367304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).