7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium

C11H12ClNO — CID 15235223

IUPAC7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
SMILESCC1(C)Cc2ccc(Cl)cc2C=[N+]1[O-]
InChIInChI=1S/C11H12ClNO/c1-11(2)6-8-3-4-10(12)5-9(8)7-13(11)14/h3-5,7H,6H2,1-2H3
InChIKeyAPSPUOAPCKRHNP-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.60
Rot. Bonds

About 7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium

7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium (PubChem CID 15235223) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium.

Molecular Properties

Compound Name7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
PubChem CID15235223
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
SMILESCC1(C)Cc2ccc(Cl)cc2C=[N+]1[O-]
InChIInChI=1S/C11H12ClNO/c1-11(2)6-8-3-4-10(12)5-9(8)7-13(11)14/h3-5,7H,6H2,1-2H3
InChIKeyAPSPUOAPCKRHNP-UHFFFAOYSA-N
XLogP2.60
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The IUPAC name of 7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium (CID 15235223) is 7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium.
What is the SMILES notation for 7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The canonical SMILES for 7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium is CC1(C)Cc2ccc(Cl)cc2C=[N+]1[O-].
What is the InChIKey of 7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
The InChIKey is APSPUOAPCKRHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-11(2)6-8-3-4-10(12)5-9(8)7-13(11)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium?
7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium has a molecular weight of 209.68 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium is sourced from PubChem (CID 15235223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).