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

C10H9ClO3 — CID 87798108

IUPAC5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)C(Cl)CCOO2
InChIInChI=1S/C10H9ClO3/c11-9-3-4-13-14-10-2-1-7(6-12)5-8(9)10/h1-2,5-6,9H,3-4H2
InChIKeyIYGQWHMQGSOBNO-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.49
Rot. Bonds1

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

5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde (PubChem CID 87798108) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde.

Molecular Properties

Compound Name5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde
PubChem CID87798108
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)C(Cl)CCOO2
InChIInChI=1S/C10H9ClO3/c11-9-3-4-13-14-10-2-1-7(6-12)5-8(9)10/h1-2,5-6,9H,3-4H2
InChIKeyIYGQWHMQGSOBNO-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde?
The IUPAC name of 5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde (CID 87798108) is 5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde.
What is the SMILES notation for 5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde?
The canonical SMILES for 5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde is O=Cc1ccc2c(c1)C(Cl)CCOO2.
What is the InChIKey of 5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde?
The InChIKey is IYGQWHMQGSOBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c11-9-3-4-13-14-10-2-1-7(6-12)5-8(9)10/h1-2,5-6,9H,3-4H2.
What are the key properties of 5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde?
5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde has a molecular weight of 212.63 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,5-dihydro-3H-1,2-benzodioxepine-7-carbaldehyde is sourced from PubChem (CID 87798108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).