2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid

C10H10ClNO3 — CID 70684131

IUPAC2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)[n+]([O-])c2c1CCCC2
InChIInChI=1S/C10H10ClNO3/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12(9)15/h5H,1-4H2,(H,13,14)
InChIKeyPTAGJVOXCYAVDZ-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.55
Rot. Bonds1

About 2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid

2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid (PubChem CID 70684131) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid
PubChem CID70684131
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)[n+]([O-])c2c1CCCC2
InChIInChI=1S/C10H10ClNO3/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12(9)15/h5H,1-4H2,(H,13,14)
InChIKeyPTAGJVOXCYAVDZ-UHFFFAOYSA-N
XLogP1.55
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid?
The IUPAC name of 2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid (CID 70684131) is 2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid.
What is the SMILES notation for 2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid?
The canonical SMILES for 2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid is O=C(O)c1cc(Cl)[n+]([O-])c2c1CCCC2.
What is the InChIKey of 2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid?
The InChIKey is PTAGJVOXCYAVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12(9)15/h5H,1-4H2,(H,13,14).
What are the key properties of 2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid?
2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid has a molecular weight of 227.65 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-4-carboxylic acid is sourced from PubChem (CID 70684131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).