2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium

C15H15NO — CID 10775573

IUPAC2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium
SMILESCC1(C)Cc2c(ccc3ccccc23)C=[N+]1[O-]
InChIInChI=1S/C15H15NO/c1-15(2)9-14-12(10-16(15)17)8-7-11-5-3-4-6-13(11)14/h3-8,10H,9H2,1-2H3
InChIKeyUASLHJMXEPSJGA-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.10
Rot. Bonds

About 2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium

2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium (PubChem CID 10775573) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium
PubChem CID10775573
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium
SMILESCC1(C)Cc2c(ccc3ccccc23)C=[N+]1[O-]
InChIInChI=1S/C15H15NO/c1-15(2)9-14-12(10-16(15)17)8-7-11-5-3-4-6-13(11)14/h3-8,10H,9H2,1-2H3
InChIKeyUASLHJMXEPSJGA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium?
The IUPAC name of 2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium (CID 10775573) is 2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium.
What is the SMILES notation for 2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium?
The canonical SMILES for 2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium is CC1(C)Cc2c(ccc3ccccc23)C=[N+]1[O-].
What is the InChIKey of 2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium?
The InChIKey is UASLHJMXEPSJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c1-15(2)9-14-12(10-16(15)17)8-7-11-5-3-4-6-13(11)14/h3-8,10H,9H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium?
2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-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 2,2-dimethyl-3-oxido-1H-benzo[f]isoquinolin-3-ium is sourced from PubChem (CID 10775573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).