2-oxido-6-prop-2-enylisoquinolin-2-ium

C12H11NO — CID 54561438

IUPAC2-oxido-6-prop-2-enylisoquinolin-2-ium
SMILESC=CCc1ccc2c[n+]([O-])ccc2c1
InChIInChI=1S/C12H11NO/c1-2-3-10-4-5-12-9-13(14)7-6-11(12)8-10/h2,4-9H,1,3H2
InChIKeyBQXDJQFCSPNJQB-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.20
Rot. Bonds2

About 2-oxido-6-prop-2-enylisoquinolin-2-ium

2-oxido-6-prop-2-enylisoquinolin-2-ium (PubChem CID 54561438) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-oxido-6-prop-2-enylisoquinolin-2-ium.

Molecular Properties

Compound Name2-oxido-6-prop-2-enylisoquinolin-2-ium
PubChem CID54561438
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name2-oxido-6-prop-2-enylisoquinolin-2-ium
SMILESC=CCc1ccc2c[n+]([O-])ccc2c1
InChIInChI=1S/C12H11NO/c1-2-3-10-4-5-12-9-13(14)7-6-11(12)8-10/h2,4-9H,1,3H2
InChIKeyBQXDJQFCSPNJQB-UHFFFAOYSA-N
XLogP2.20
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-oxido-6-prop-2-enylisoquinolin-2-ium?
The IUPAC name of 2-oxido-6-prop-2-enylisoquinolin-2-ium (CID 54561438) is 2-oxido-6-prop-2-enylisoquinolin-2-ium.
What is the SMILES notation for 2-oxido-6-prop-2-enylisoquinolin-2-ium?
The canonical SMILES for 2-oxido-6-prop-2-enylisoquinolin-2-ium is C=CCc1ccc2c[n+]([O-])ccc2c1.
What is the InChIKey of 2-oxido-6-prop-2-enylisoquinolin-2-ium?
The InChIKey is BQXDJQFCSPNJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-3-10-4-5-12-9-13(14)7-6-11(12)8-10/h2,4-9H,1,3H2.
What are the key properties of 2-oxido-6-prop-2-enylisoquinolin-2-ium?
2-oxido-6-prop-2-enylisoquinolin-2-ium has a molecular weight of 185.23 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-6-prop-2-enylisoquinolin-2-ium is sourced from PubChem (CID 54561438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).