4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+)

C12H13BrNY+2 — CID 54704183

IUPAC4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+)
SMILESCC1(C)C=C(CBr)c2c[c-]ccc2N1.[Y+3]
InChIInChI=1S/C12H13BrN.Y/c1-12(2)7-9(8-13)10-5-3-4-6-11(10)14-12;/h4-7,14H,8H2,1-2H3;/q-1;+3
InChIKeyNKQDIOVVLJENBV-UHFFFAOYSA-N
MW340.05 g/mol
LogP3.47
Rot. Bonds1

About 4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+)

4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+) (PubChem CID 54704183) has the molecular formula C12H13BrNY+2 and a molecular weight of 340.05 g/mol. Its IUPAC name is 4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+).

Molecular Properties

Compound Name4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+)
PubChem CID54704183
Molecular FormulaC12H13BrNY+2
Molecular Weight340.05 g/mol
Exact Mass338.93
IUPAC Name4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+)
SMILESCC1(C)C=C(CBr)c2c[c-]ccc2N1.[Y+3]
InChIInChI=1S/C12H13BrN.Y/c1-12(2)7-9(8-13)10-5-3-4-6-11(10)14-12;/h4-7,14H,8H2,1-2H3;/q-1;+3
InChIKeyNKQDIOVVLJENBV-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.05
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+)?
The IUPAC name of 4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+) (CID 54704183) is 4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+).
What is the SMILES notation for 4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+)?
The canonical SMILES for 4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+) is CC1(C)C=C(CBr)c2c[c-]ccc2N1.[Y+3].
What is the InChIKey of 4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+)?
The InChIKey is NKQDIOVVLJENBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN.Y/c1-12(2)7-9(8-13)10-5-3-4-6-11(10)14-12;/h4-7,14H,8H2,1-2H3;/q-1;+3.
What are the key properties of 4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+)?
4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+) has a molecular weight of 340.05 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2,2-dimethyl-1,6-dihydroquinolin-6-ide;yttrium(3+) is sourced from PubChem (CID 54704183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).