2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride

C13H18Cl3NO3 — CID 158258093

IUPAC2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1C(Cl)=CC=CC1(Cl)OCCN1CCCC1
InChIInChI=1S/C13H17Cl2NO3.ClH/c14-10-4-3-5-13(15,11(10)12(17)18)19-9-8-16-6-1-2-7-16;/h3-5,11H,1-2,6-9H2,(H,17,18);1H
InChIKeyLIVMXVXYXPONLQ-UHFFFAOYSA-N
MW342.65 g/mol
LogP2.85
Rot. Bonds5

About 2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride

2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride (PubChem CID 158258093) has the molecular formula C13H18Cl3NO3 and a molecular weight of 342.65 g/mol. Its IUPAC name is 2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride
PubChem CID158258093
Molecular FormulaC13H18Cl3NO3
Molecular Weight342.65 g/mol
Exact Mass341.04
IUPAC Name2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1C(Cl)=CC=CC1(Cl)OCCN1CCCC1
InChIInChI=1S/C13H17Cl2NO3.ClH/c14-10-4-3-5-13(15,11(10)12(17)18)19-9-8-16-6-1-2-7-16;/h3-5,11H,1-2,6-9H2,(H,17,18);1H
InChIKeyLIVMXVXYXPONLQ-UHFFFAOYSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.65
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ylethyl 2-cyclohepta-2,4,6-trien-1-ylacetate;hydrochloride
CID 138401507
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride
CID 67768016
2-[(1S)-1-phenyl-6-(2-pyrrolidin-1-ylethyl)cyclohexa-2,4-dien-1-yl]acetamide;hydrochloride
CID 142645475
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
2-pyrrolidin-1-ylethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 138454525
2-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxylic acid
CID 107554889
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
1-[2-(2-methyl-1-phenylcyclohexyl)oxyethyl]piperidine;hydrochloride
CID 134109106
5-oxo-1-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 22686439

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride?
The IUPAC name of 2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride (CID 158258093) is 2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride?
The canonical SMILES for 2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1C(Cl)=CC=CC1(Cl)OCCN1CCCC1.
What is the InChIKey of 2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride?
The InChIKey is LIVMXVXYXPONLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3.ClH/c14-10-4-3-5-13(15,11(10)12(17)18)19-9-8-16-6-1-2-7-16;/h3-5,11H,1-2,6-9H2,(H,17,18);1H.
What are the key properties of 2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride?
2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride has a molecular weight of 342.65 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-6-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-diene-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 158258093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).