4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium

C12H17ClN+ — CID 911362

IUPAC4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium
SMILESCC[N+]1(CC)Cc2cccc(Cl)c2C1
InChIInChI=1S/C12H17ClN/c1-3-14(4-2)8-10-6-5-7-12(13)11(10)9-14/h5-7H,3-4,8-9H2,1-2H3/q+1
InChIKeyQIZYGRSMLFOTTB-UHFFFAOYSA-N
MW210.73 g/mol
LogP3.21
Rot. Bonds2

About 4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium

4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium (PubChem CID 911362) has the molecular formula C12H17ClN+ and a molecular weight of 210.73 g/mol. Its IUPAC name is 4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium.

Molecular Properties

Compound Name4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium
PubChem CID911362
Molecular FormulaC12H17ClN+
Molecular Weight210.73 g/mol
Exact Mass210.10
IUPAC Name4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium
SMILESCC[N+]1(CC)Cc2cccc(Cl)c2C1
InChIInChI=1S/C12H17ClN/c1-3-14(4-2)8-10-6-5-7-12(13)11(10)9-14/h5-7H,3-4,8-9H2,1-2H3/q+1
InChIKeyQIZYGRSMLFOTTB-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.73
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium?
The IUPAC name of 4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium (CID 911362) is 4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium.
What is the SMILES notation for 4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium?
The canonical SMILES for 4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium is CC[N+]1(CC)Cc2cccc(Cl)c2C1.
What is the InChIKey of 4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium?
The InChIKey is QIZYGRSMLFOTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN/c1-3-14(4-2)8-10-6-5-7-12(13)11(10)9-14/h5-7H,3-4,8-9H2,1-2H3/q+1.
What are the key properties of 4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium?
4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium has a molecular weight of 210.73 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-diethyl-1,3-dihydroisoindol-2-ium is sourced from PubChem (CID 911362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).