6-chloro-4H-1,3-benzodioxine-8-carbaldehyde

C9H7ClO3 — CID 3973413

IUPAC6-chloro-4H-1,3-benzodioxine-8-carbaldehyde
SMILESO=Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C9H7ClO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2
InChIKeyPEASTDAKRGECGR-UHFFFAOYSA-N
MW198.60 g/mol
LogP2.02
Rot. Bonds1

About 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde

6-chloro-4H-1,3-benzodioxine-8-carbaldehyde (PubChem CID 3973413) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde.

Molecular Properties

Compound Name6-chloro-4H-1,3-benzodioxine-8-carbaldehyde
PubChem CID3973413
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name6-chloro-4H-1,3-benzodioxine-8-carbaldehyde
SMILESO=Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C9H7ClO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2
InChIKeyPEASTDAKRGECGR-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde?
The IUPAC name of 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde (CID 3973413) is 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde.
What is the SMILES notation for 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde?
The canonical SMILES for 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde is O=Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde?
The InChIKey is PEASTDAKRGECGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2.
What are the key properties of 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde?
6-chloro-4H-1,3-benzodioxine-8-carbaldehyde has a molecular weight of 198.60 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4H-1,3-benzodioxine-8-carbaldehyde is sourced from PubChem (CID 3973413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).