5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline

C18H12Cl2N2O — CID 159684900

IUPAC5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline
SMILESClc1cccc2ncccc12.[O-][n+]1cccc2c(Cl)cccc21
InChIInChI=1S/C9H6ClNO.C9H6ClN/c10-8-4-1-5-9-7(8)3-2-6-11(9)12;10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H;1-6H
InChIKeyMVQXPVFLGVOYNA-UHFFFAOYSA-N
MW343.21 g/mol
LogP5.01
Rot. Bonds

About 5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline

5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline (PubChem CID 159684900) has the molecular formula C18H12Cl2N2O and a molecular weight of 343.21 g/mol. Its IUPAC name is 5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline.

Molecular Properties

Compound Name5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline
PubChem CID159684900
Molecular FormulaC18H12Cl2N2O
Molecular Weight343.21 g/mol
Exact Mass342.03
IUPAC Name5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline
SMILESClc1cccc2ncccc12.[O-][n+]1cccc2c(Cl)cccc21
InChIInChI=1S/C9H6ClNO.C9H6ClN/c10-8-4-1-5-9-7(8)3-2-6-11(9)12;10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H;1-6H
InChIKeyMVQXPVFLGVOYNA-UHFFFAOYSA-N
XLogP5.01
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.21
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline?
The IUPAC name of 5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline (CID 159684900) is 5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline.
What is the SMILES notation for 5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline?
The canonical SMILES for 5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline is Clc1cccc2ncccc12.[O-][n+]1cccc2c(Cl)cccc21.
What is the InChIKey of 5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline?
The InChIKey is MVQXPVFLGVOYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO.C9H6ClN/c10-8-4-1-5-9-7(8)3-2-6-11(9)12;10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H;1-6H.
What are the key properties of 5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline?
5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline has a molecular weight of 343.21 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-oxidoquinolin-1-ium;5-chloroquinoline is sourced from PubChem (CID 159684900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).