7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine

C11H15ClO2 — CID 153286296

IUPAC7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine
SMILESCC(Cl)C1=CC2OCCCOC2C=C1
InChIInChI=1S/C11H15ClO2/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7-8,10-11H,2,5-6H2,1H3
InChIKeyJIVKKPDJMLEUCV-UHFFFAOYSA-N
MW214.69 g/mol
LogP2.28
Rot. Bonds1

About 7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine

7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine (PubChem CID 153286296) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is 7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine
PubChem CID153286296
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine
SMILESCC(Cl)C1=CC2OCCCOC2C=C1
InChIInChI=1S/C11H15ClO2/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7-8,10-11H,2,5-6H2,1H3
InChIKeyJIVKKPDJMLEUCV-UHFFFAOYSA-N
XLogP2.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine
CID 59645205
5-Chloro-2-ethyl-6-methoxycyclohexa-1,3-diene
CID 68317317
5-Chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene
CID 70511019
2-(Chloromethyl)-5-methoxycyclohexa-1,3-diene
CID 138527855
2-(Chloromethyl)-5-methoxy-6-methylidenecyclohexa-1,3-diene
CID 155351068
2-(2-Chloroethyl)-5,6-dimethoxycyclohexa-1,3-diene
CID 163543757
6-Chloro-2-ethyl-5-methoxycyclohexa-1,3-diene
CID 165151816
1,5-Dichloro-6-(2-methoxyethoxy)-3-methylcyclohexa-1,3-diene
CID 143930729
3-(2-Chloroethyl)-5,6-dimethoxycyclohexa-1,2,4-triene
CID 171375251

Frequently Asked Questions

What is the IUPAC name of 7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine (CID 153286296) is 7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine is CC(Cl)C1=CC2OCCCOC2C=C1.
What is the InChIKey of 7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine?
The InChIKey is JIVKKPDJMLEUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7-8,10-11H,2,5-6H2,1H3.
What are the key properties of 7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine?
7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine has a molecular weight of 214.69 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chloroethyl)-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 153286296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).