2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium

C10H12N+ — CID 10654999

IUPAC2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium
SMILESC=[N+]1CCc2ccccc2C1
InChIInChI=1S/C10H12N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,1,6-8H2/q+1
InChIKeyKNVVENDUHFUUSY-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.46
Rot. Bonds

About 2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium

2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium (PubChem CID 10654999) has the molecular formula C10H12N+ and a molecular weight of 146.21 g/mol. Its IUPAC name is 2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium.

Molecular Properties

Compound Name2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium
PubChem CID10654999
Molecular FormulaC10H12N+
Molecular Weight146.21 g/mol
Exact Mass146.10
IUPAC Name2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium
SMILESC=[N+]1CCc2ccccc2C1
InChIInChI=1S/C10H12N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,1,6-8H2/q+1
InChIKeyKNVVENDUHFUUSY-UHFFFAOYSA-N
XLogP1.46
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-methylidene-3,4-dihydro-1H-isoquinolin-2-ium?
The IUPAC name of 2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium (CID 10654999) is 2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium.
What is the SMILES notation for 2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium?
The canonical SMILES for 2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium is C=[N+]1CCc2ccccc2C1.
What is the InChIKey of 2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium?
The InChIKey is KNVVENDUHFUUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,1,6-8H2/q+1.
What are the key properties of 2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium?
2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium has a molecular weight of 146.21 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3,4-dihydro-1H-isoquinolin-2-ium is sourced from PubChem (CID 10654999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).