6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde

C10H9ClO3 — CID 105466347

IUPAC6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
SMILESO=Cc1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C10H9ClO3/c11-8-3-2-7(6-12)9-10(8)14-5-1-4-13-9/h2-3,6H,1,4-5H2
InChIKeyPTDCCJNCRIVSLG-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.31
Rot. Bonds1

About 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde

6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde (PubChem CID 105466347) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde.

Molecular Properties

Compound Name6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
PubChem CID105466347
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
SMILESO=Cc1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C10H9ClO3/c11-8-3-2-7(6-12)9-10(8)14-5-1-4-13-9/h2-3,6H,1,4-5H2
InChIKeyPTDCCJNCRIVSLG-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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

8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117407478
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117344751
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 84698583
6-(1-aminopropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117342165
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84695335
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid
CID 117397450
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
CID 117400186
5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84673869

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde?
The IUPAC name of 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde (CID 105466347) is 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde.
What is the SMILES notation for 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde?
The canonical SMILES for 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde is O=Cc1ccc(Cl)c2c1OCCCO2.
What is the InChIKey of 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde?
The InChIKey is PTDCCJNCRIVSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c11-8-3-2-7(6-12)9-10(8)14-5-1-4-13-9/h2-3,6H,1,4-5H2.
What are the key properties of 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde?
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde has a molecular weight of 212.63 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde is sourced from PubChem (CID 105466347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).