2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine

C9H11ClN2O4S — CID 66136115

IUPAC2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine
SMILESCC(CCCl)S(=O)(=O)c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C9H11ClN2O4S/c1-7(2-4-10)17(15,16)9-6-8(12(13)14)3-5-11-9/h3,5-7H,2,4H2,1H3
InChIKeyYMJJDGAJXUGYHS-UHFFFAOYSA-N
MW278.72 g/mol
LogP1.78
Rot. Bonds5

About 2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine

2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine (PubChem CID 66136115) has the molecular formula C9H11ClN2O4S and a molecular weight of 278.72 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine
PubChem CID66136115
Molecular FormulaC9H11ClN2O4S
Molecular Weight278.72 g/mol
Exact Mass278.01
IUPAC Name2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine
SMILESCC(CCCl)S(=O)(=O)c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C9H11ClN2O4S/c1-7(2-4-10)17(15,16)9-6-8(12(13)14)3-5-11-9/h3,5-7H,2,4H2,1H3
InChIKeyYMJJDGAJXUGYHS-UHFFFAOYSA-N
XLogP1.78
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.78
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-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine
CID 66280939
1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene
CID 66138801
5-nitro-2-propan-2-ylsulfonylpyridine
CID 23537091
4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine
CID 66139233
3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene
CID 66136563
1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene
CID 114048097
4-bromo-1-(4-nitro-2-pyridinyl)butane-1,2-diol
CID 171891999
4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid
CID 104571672
1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
CID 66136311
(4-nitro-2-pyridinyl)methanamine;dihydrochloride
CID 131844591
2-(difluoromethoxy)-4-nitropyridine
CID 130836809
2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine (CID 66136115) is 2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine is CC(CCCl)S(=O)(=O)c1cc([N+](=O)[O-])ccn1.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine?
The InChIKey is YMJJDGAJXUGYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S/c1-7(2-4-10)17(15,16)9-6-8(12(13)14)3-5-11-9/h3,5-7H,2,4H2,1H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine?
2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine has a molecular weight of 278.72 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine is sourced from PubChem (CID 66136115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).