3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium

C15H15NO — CID 10561172

IUPAC3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium
SMILESCC1(C)Cc2ccc3ccccc3c2C=[N+]1[O-]
InChIInChI=1S/C15H15NO/c1-15(2)9-12-8-7-11-5-3-4-6-13(11)14(12)10-16(15)17/h3-8,10H,9H2,1-2H3
InChIKeyKQVIONMBAZCSCI-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.10
Rot. Bonds

About 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium

3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium (PubChem CID 10561172) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium.

Molecular Properties

Compound Name3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium
PubChem CID10561172
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium
SMILESCC1(C)Cc2ccc3ccccc3c2C=[N+]1[O-]
InChIInChI=1S/C15H15NO/c1-15(2)9-12-8-7-11-5-3-4-6-13(11)14(12)10-16(15)17/h3-8,10H,9H2,1-2H3
InChIKeyKQVIONMBAZCSCI-UHFFFAOYSA-N
XLogP3.10
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium?
The IUPAC name of 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium (CID 10561172) is 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium.
What is the SMILES notation for 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium?
The canonical SMILES for 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium is CC1(C)Cc2ccc3ccccc3c2C=[N+]1[O-].
What is the InChIKey of 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium?
The InChIKey is KQVIONMBAZCSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c1-15(2)9-12-8-7-11-5-3-4-6-13(11)14(12)10-16(15)17/h3-8,10H,9H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium?
3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium has a molecular weight of 225.29 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxido-4H-benzo[h]isoquinolin-2-ium is sourced from PubChem (CID 10561172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).