3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

C10H10O3 — CID 2776388

IUPAC3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C10H10O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6-7H,1,4-5H2
InChIKeyLCSVYSVGXQQHSI-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.66
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde (PubChem CID 2776388) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
PubChem CID2776388
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C10H10O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6-7H,1,4-5H2
InChIKeyLCSVYSVGXQQHSI-UHFFFAOYSA-N
XLogP1.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde 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

2,5,9,12-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
cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 23291702
deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 118916413
3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 57432269
10,10,14,14-tetramethyl-2,5,8,12,16,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-triene-22-carbaldehyde
CID 163529210
2,3-dihydro-1,4-benzodioxine;naphthalene-2,6-dicarbaldehyde
CID 87827068
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate
CID 9019718
1-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-2-one
CID 77040296
(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
CID 63967606
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde (CID 2776388) is 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde is O=Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The InChIKey is LCSVYSVGXQQHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6-7H,1,4-5H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde has a molecular weight of 178.19 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde is sourced from PubChem (CID 2776388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).