2-benzylsulfonyl-6-methoxy-3-nitropyridine

C13H12N2O5S — CID 135308486

IUPAC2-benzylsulfonyl-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C13H12N2O5S/c1-20-12-8-7-11(15(16)17)13(14-12)21(18,19)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyMBQZKLJDWZIEQI-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.97
Rot. Bonds5

About 2-benzylsulfonyl-6-methoxy-3-nitropyridine

2-benzylsulfonyl-6-methoxy-3-nitropyridine (PubChem CID 135308486) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-benzylsulfonyl-6-methoxy-3-nitropyridine.

Molecular Properties

Compound Name2-benzylsulfonyl-6-methoxy-3-nitropyridine
PubChem CID135308486
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name2-benzylsulfonyl-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C13H12N2O5S/c1-20-12-8-7-11(15(16)17)13(14-12)21(18,19)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyMBQZKLJDWZIEQI-UHFFFAOYSA-N
XLogP1.97
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-6-methoxy-3-nitropyridine?
The IUPAC name of 2-benzylsulfonyl-6-methoxy-3-nitropyridine (CID 135308486) is 2-benzylsulfonyl-6-methoxy-3-nitropyridine.
What is the SMILES notation for 2-benzylsulfonyl-6-methoxy-3-nitropyridine?
The canonical SMILES for 2-benzylsulfonyl-6-methoxy-3-nitropyridine is COc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfonyl-6-methoxy-3-nitropyridine?
The InChIKey is MBQZKLJDWZIEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-20-12-8-7-11(15(16)17)13(14-12)21(18,19)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 2-benzylsulfonyl-6-methoxy-3-nitropyridine?
2-benzylsulfonyl-6-methoxy-3-nitropyridine has a molecular weight of 308.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-6-methoxy-3-nitropyridine is sourced from PubChem (CID 135308486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).