4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

C10H9ClO3 — CID 91426213

IUPAC4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESO=CC1=CC2OC(Cl)=CCOC2C=C1
InChIInChI=1S/C10H9ClO3/c11-10-3-4-13-8-2-1-7(6-12)5-9(8)14-10/h1-3,5-6,8-9H,4H2
InChIKeyOLQKIGLHWUFIQJ-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.55
Rot. Bonds1

About 4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde (PubChem CID 91426213) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde.

Molecular Properties

Compound Name4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
PubChem CID91426213
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESO=CC1=CC2OC(Cl)=CCOC2C=C1
InChIInChI=1S/C10H9ClO3/c11-10-3-4-13-8-2-1-7(6-12)5-9(8)14-10/h1-3,5-6,8-9H,4H2
InChIKeyOLQKIGLHWUFIQJ-UHFFFAOYSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde
CID 90048315
3a,7a-dihydro-1-benzofuran-5-carbaldehyde
CID 91063769
(4R)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 89362390
4a,8a-dihydronaphthalene-2-carbaldehyde
CID 45083972
3a,7a-dihydro-1-benzothiophene-6-carbaldehyde
CID 112711982
8-methylbicyclo[4.1.1]octa-2,4-diene-3,7-dicarbaldehyde
CID 89343336
4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde
CID 154546516
7-methyl-5a,9a-dihydro-1,5-benzodioxepin-3-one
CID 53433846
3-aminocyclohepta-1,4,6-triene-1-carbaldehyde
CID 142495004
1-methyl-3a,7a-dihydroindole-6-carbaldehyde
CID 112711914
7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde
CID 140662479
7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine
CID 153286296

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The IUPAC name of 4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde (CID 91426213) is 4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde.
What is the SMILES notation for 4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The canonical SMILES for 4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde is O=CC1=CC2OC(Cl)=CCOC2C=C1.
What is the InChIKey of 4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The InChIKey is OLQKIGLHWUFIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c11-10-3-4-13-8-2-1-7(6-12)5-9(8)14-10/h1-3,5-6,8-9H,4H2.
What are the key properties of 4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde has a molecular weight of 212.63 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde is sourced from PubChem (CID 91426213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).