6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium

C9H11ClN+ — CID 173044930

IUPAC6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium
SMILESClC1=CC2CCC[NH+]=C2C=C1
InChIInChI=1S/C9H10ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6-7H,1-2,5H2/p+1
InChIKeySVYWFJTYPMWEJI-UHFFFAOYSA-O
MW168.65 g/mol
LogP0.61
Rot. Bonds

About 6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium

6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium (PubChem CID 173044930) has the molecular formula C9H11ClN+ and a molecular weight of 168.65 g/mol. Its IUPAC name is 6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium.

Molecular Properties

Compound Name6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium
PubChem CID173044930
Molecular FormulaC9H11ClN+
Molecular Weight168.65 g/mol
Exact Mass168.06
IUPAC Name6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium
SMILESClC1=CC2CCC[NH+]=C2C=C1
InChIInChI=1S/C9H10ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6-7H,1-2,5H2/p+1
InChIKeySVYWFJTYPMWEJI-UHFFFAOYSA-O
XLogP0.61
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.65
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium?
The IUPAC name of 6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium (CID 173044930) is 6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium.
What is the SMILES notation for 6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium?
The canonical SMILES for 6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium is ClC1=CC2CCC[NH+]=C2C=C1.
What is the InChIKey of 6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium?
The InChIKey is SVYWFJTYPMWEJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6-7H,1-2,5H2/p+1.
What are the key properties of 6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium?
6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium has a molecular weight of 168.65 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3,4,4a-tetrahydroquinolin-1-ium is sourced from PubChem (CID 173044930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).