3,4-dihydro-1,2-benzodioxine-7-carbaldehyde

C9H8O3 — CID 87403541

IUPAC3,4-dihydro-1,2-benzodioxine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)OOCC2
InChIInChI=1S/C9H8O3/c10-6-7-1-2-8-3-4-11-12-9(8)5-7/h1-2,5-6H,3-4H2
InChIKeyWFXOCGVFHSEZER-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.37
Rot. Bonds1

About 3,4-dihydro-1,2-benzodioxine-7-carbaldehyde

3,4-dihydro-1,2-benzodioxine-7-carbaldehyde (PubChem CID 87403541) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3,4-dihydro-1,2-benzodioxine-7-carbaldehyde.

Molecular Properties

Compound Name3,4-dihydro-1,2-benzodioxine-7-carbaldehyde
PubChem CID87403541
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3,4-dihydro-1,2-benzodioxine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)OOCC2
InChIInChI=1S/C9H8O3/c10-6-7-1-2-8-3-4-11-12-9(8)5-7/h1-2,5-6H,3-4H2
InChIKeyWFXOCGVFHSEZER-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-1H-isochromene-7-carbaldehyde
CID 82415325
5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde
CID 87798108
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
spiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-carbaldehyde
CID 74892498
tricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-6-carbaldehyde
CID 101344698
phosphoric acid;7,8,9-tris(2-phenylethenyl)-2,3-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene
CID 173113164
(2S)-5-formyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 125455814
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
CID 118131778
2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
CID 10883987
3,4-dihydro-1,2-benzodioxine-6-carboxylic acid
CID 174794354
2,3-dihydro-1,4-benzodioxine;naphthalene-2,6-dicarbaldehyde
CID 87827068
1-(3,4-dihydro-1,2-benzodioxin-7-yl)-2-(1,3-thiazol-3-ium-3-yl)ethanone
CID 21078987

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1,2-benzodioxine-7-carbaldehyde?
The IUPAC name of 3,4-dihydro-1,2-benzodioxine-7-carbaldehyde (CID 87403541) is 3,4-dihydro-1,2-benzodioxine-7-carbaldehyde.
What is the SMILES notation for 3,4-dihydro-1,2-benzodioxine-7-carbaldehyde?
The canonical SMILES for 3,4-dihydro-1,2-benzodioxine-7-carbaldehyde is O=Cc1ccc2c(c1)OOCC2.
What is the InChIKey of 3,4-dihydro-1,2-benzodioxine-7-carbaldehyde?
The InChIKey is WFXOCGVFHSEZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-6-7-1-2-8-3-4-11-12-9(8)5-7/h1-2,5-6H,3-4H2.
What are the key properties of 3,4-dihydro-1,2-benzodioxine-7-carbaldehyde?
3,4-dihydro-1,2-benzodioxine-7-carbaldehyde has a molecular weight of 164.16 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1,2-benzodioxine-7-carbaldehyde is sourced from PubChem (CID 87403541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).