1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline

C11H14BrNO2S — CID 83084250

IUPAC1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
SMILESCc1cccc2c1N(S(=O)(=O)CBr)CCC2
InChIInChI=1S/C11H14BrNO2S/c1-9-4-2-5-10-6-3-7-13(11(9)10)16(14,15)8-12/h2,4-5H,3,6-8H2,1H3
InChIKeyXMWGHTOFCMPSLP-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.43
Rot. Bonds2

About 1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline

1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline (PubChem CID 83084250) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
PubChem CID83084250
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline
SMILESCc1cccc2c1N(S(=O)(=O)CBr)CCC2
InChIInChI=1S/C11H14BrNO2S/c1-9-4-2-5-10-6-3-7-13(11(9)10)16(14,15)8-12/h2,4-5H,3,6-8H2,1H3
InChIKeyXMWGHTOFCMPSLP-UHFFFAOYSA-N
XLogP2.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline (CID 83084250) is 1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline is Cc1cccc2c1N(S(=O)(=O)CBr)CCC2.
What is the InChIKey of 1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is XMWGHTOFCMPSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-9-4-2-5-10-6-3-7-13(11(9)10)16(14,15)8-12/h2,4-5H,3,6-8H2,1H3.
What are the key properties of 1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline?
1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 304.21 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-8-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 83084250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).