2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine

C8H9ClN2O4S — CID 83267395

IUPAC2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine
SMILESCc1cnc(S(=O)(=O)CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN2O4S/c1-6-5-10-8(4-7(6)11(12)13)16(14,15)3-2-9/h4-5H,2-3H2,1H3
InChIKeyGQWLYRIBYALCIX-UHFFFAOYSA-N
MW264.69 g/mol
LogP1.31
Rot. Bonds4

About 2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine

2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine (PubChem CID 83267395) has the molecular formula C8H9ClN2O4S and a molecular weight of 264.69 g/mol. Its IUPAC name is 2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine.

Molecular Properties

Compound Name2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine
PubChem CID83267395
Molecular FormulaC8H9ClN2O4S
Molecular Weight264.69 g/mol
Exact Mass264.00
IUPAC Name2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine
SMILESCc1cnc(S(=O)(=O)CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN2O4S/c1-6-5-10-8(4-7(6)11(12)13)16(14,15)3-2-9/h4-5H,2-3H2,1H3
InChIKeyGQWLYRIBYALCIX-UHFFFAOYSA-N
XLogP1.31
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methyl-4-nitro-2-pyridinyl)sulfonyl]ethanesulfonamide
CID 83271929
5-methyl-4-nitropyridine-2-sulfonyl chloride
CID 83271751
2-[(5-methyl-4-nitro-2-pyridinyl)amino]ethanesulfonamide
CID 83268563
4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene
CID 43446331
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol
CID 83271984
2-(2-chlorobutyl)-5-methyl-4-nitropyridine
CID 83271579
6-(2-chloroethylsulfonyl)pyrimidine-4-carbonitrile
CID 130551418
N-[2-methyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]propan-2-yl]methanesulfonamide
CID 83269054
2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine
CID 66280939
1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one
CID 83271487
4-bromo-5-nitropyridine-2-sulfonyl chloride
CID 118845533

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine?
The IUPAC name of 2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine (CID 83267395) is 2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine.
What is the SMILES notation for 2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine?
The canonical SMILES for 2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine is Cc1cnc(S(=O)(=O)CCCl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine?
The InChIKey is GQWLYRIBYALCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O4S/c1-6-5-10-8(4-7(6)11(12)13)16(14,15)3-2-9/h4-5H,2-3H2,1H3.
What are the key properties of 2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine?
2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine has a molecular weight of 264.69 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfonyl)-5-methyl-4-nitropyridine is sourced from PubChem (CID 83267395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).