1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile

C7H9BrN2O2S — CID 130652131

IUPAC1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESN#CC1=CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C7H9BrN2O2S/c8-6-13(11,12)10-3-1-7(5-9)2-4-10/h1H,2-4,6H2
InChIKeyKZRRZNQVGHZYMR-UHFFFAOYSA-N
MW265.13 g/mol
LogP0.82
Rot. Bonds2

About 1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile

1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile (PubChem CID 130652131) has the molecular formula C7H9BrN2O2S and a molecular weight of 265.13 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile
PubChem CID130652131
Molecular FormulaC7H9BrN2O2S
Molecular Weight265.13 g/mol
Exact Mass263.96
IUPAC Name1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile
SMILESN#CC1=CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C7H9BrN2O2S/c8-6-13(11,12)10-3-1-7(5-9)2-4-10/h1H,2-4,6H2
InChIKeyKZRRZNQVGHZYMR-UHFFFAOYSA-N
XLogP0.82
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3,6-dihydro-2H-pyridine-4-carbonitrile?
The IUPAC name of 1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile (CID 130652131) is 1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile.
What is the SMILES notation for 1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile?
The canonical SMILES for 1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile is N#CC1=CCN(S(=O)(=O)CBr)CC1.
What is the InChIKey of 1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile?
The InChIKey is KZRRZNQVGHZYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2S/c8-6-13(11,12)10-3-1-7(5-9)2-4-10/h1H,2-4,6H2.
What are the key properties of 1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile?
1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile has a molecular weight of 265.13 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-3,6-dihydro-2H-pyridine-4-carbonitrile is sourced from PubChem (CID 130652131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).