5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene

C10H13Cl3O2 — CID 70511019

IUPAC5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene
SMILESClCCOC1C=CC=CC1(Cl)OCCCl
InChIInChI=1S/C10H13Cl3O2/c11-5-7-14-9-3-1-2-4-10(9,13)15-8-6-12/h1-4,9H,5-8H2
InChIKeyQONFIXVTFKLKID-UHFFFAOYSA-N
MW271.57 g/mol
LogP2.93
Rot. Bonds6

About 5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene

5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene (PubChem CID 70511019) has the molecular formula C10H13Cl3O2 and a molecular weight of 271.57 g/mol. Its IUPAC name is 5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene
PubChem CID70511019
Molecular FormulaC10H13Cl3O2
Molecular Weight271.57 g/mol
Exact Mass270.00
IUPAC Name5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene
SMILESClCCOC1C=CC=CC1(Cl)OCCCl
InChIInChI=1S/C10H13Cl3O2/c11-5-7-14-9-3-1-2-4-10(9,13)15-8-6-12/h1-4,9H,5-8H2
InChIKeyQONFIXVTFKLKID-UHFFFAOYSA-N
XLogP2.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.57
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene (CID 70511019) is 5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene is ClCCOC1C=CC=CC1(Cl)OCCCl.
What is the InChIKey of 5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene?
The InChIKey is QONFIXVTFKLKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl3O2/c11-5-7-14-9-3-1-2-4-10(9,13)15-8-6-12/h1-4,9H,5-8H2.
What are the key properties of 5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene?
5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene has a molecular weight of 271.57 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5,6-bis(2-chloroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 70511019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).