2-[2-(2-chloroethoxy)ethyl]isoindole

C12H14ClNO — CID 175927758

IUPAC2-[2-(2-chloroethoxy)ethyl]isoindole
SMILESClCCOCCn1cc2ccccc2c1
InChIInChI=1S/C12H14ClNO/c13-5-7-15-8-6-14-9-11-3-1-2-4-12(11)10-14/h1-4,9-10H,5-8H2
InChIKeyCPYXQSMEARJZQU-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.90
Rot. Bonds5

About 2-[2-(2-chloroethoxy)ethyl]isoindole

2-[2-(2-chloroethoxy)ethyl]isoindole (PubChem CID 175927758) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-[2-(2-chloroethoxy)ethyl]isoindole.

Molecular Properties

Compound Name2-[2-(2-chloroethoxy)ethyl]isoindole
PubChem CID175927758
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-[2-(2-chloroethoxy)ethyl]isoindole
SMILESClCCOCCn1cc2ccccc2c1
InChIInChI=1S/C12H14ClNO/c13-5-7-15-8-6-14-9-11-3-1-2-4-12(11)10-14/h1-4,9-10H,5-8H2
InChIKeyCPYXQSMEARJZQU-UHFFFAOYSA-N
XLogP2.90
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethoxy)ethyl]isoindole?
The IUPAC name of 2-[2-(2-chloroethoxy)ethyl]isoindole (CID 175927758) is 2-[2-(2-chloroethoxy)ethyl]isoindole.
What is the SMILES notation for 2-[2-(2-chloroethoxy)ethyl]isoindole?
The canonical SMILES for 2-[2-(2-chloroethoxy)ethyl]isoindole is ClCCOCCn1cc2ccccc2c1.
What is the InChIKey of 2-[2-(2-chloroethoxy)ethyl]isoindole?
The InChIKey is CPYXQSMEARJZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-5-7-15-8-6-14-9-11-3-1-2-4-12(11)10-14/h1-4,9-10H,5-8H2.
What are the key properties of 2-[2-(2-chloroethoxy)ethyl]isoindole?
2-[2-(2-chloroethoxy)ethyl]isoindole has a molecular weight of 223.70 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethoxy)ethyl]isoindole is sourced from PubChem (CID 175927758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).