6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine

C14H14N2O6S — CID 135304263

IUPAC6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine
SMILESCOc1ccc(CS(=O)(=O)c2nc(OC)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O6S/c1-21-11-5-3-10(4-6-11)9-23(19,20)14-12(16(17)18)7-8-13(15-14)22-2/h3-8H,9H2,1-2H3
InChIKeyQKLRIODUNUCBMS-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.98
Rot. Bonds6

About 6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine

6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine (PubChem CID 135304263) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is 6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine.

Molecular Properties

Compound Name6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine
PubChem CID135304263
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine
SMILESCOc1ccc(CS(=O)(=O)c2nc(OC)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O6S/c1-21-11-5-3-10(4-6-11)9-23(19,20)14-12(16(17)18)7-8-13(15-14)22-2/h3-8H,9H2,1-2H3
InChIKeyQKLRIODUNUCBMS-UHFFFAOYSA-N
XLogP1.98
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine?
The IUPAC name of 6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine (CID 135304263) is 6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine.
What is the SMILES notation for 6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine?
The canonical SMILES for 6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine is COc1ccc(CS(=O)(=O)c2nc(OC)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine?
The InChIKey is QKLRIODUNUCBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-21-11-5-3-10(4-6-11)9-23(19,20)14-12(16(17)18)7-8-13(15-14)22-2/h3-8H,9H2,1-2H3.
What are the key properties of 6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine?
6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine has a molecular weight of 338.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(4-methoxyphenyl)methylsulfonyl]-3-nitropyridine is sourced from PubChem (CID 135304263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).