2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine

C13H12N2O5S — CID 21438610

IUPAC2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine
SMILESCOc1ccc([N+](=O)[O-])cc1CS(=O)(=O)c1ccccn1
InChIInChI=1S/C13H12N2O5S/c1-20-12-6-5-11(15(16)17)8-10(12)9-21(18,19)13-4-2-3-7-14-13/h2-8H,9H2,1H3
InChIKeyNHAKARJSZNLJRD-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.97
Rot. Bonds5

About 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine

2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine (PubChem CID 21438610) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine.

Molecular Properties

Compound Name2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine
PubChem CID21438610
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine
SMILESCOc1ccc([N+](=O)[O-])cc1CS(=O)(=O)c1ccccn1
InChIInChI=1S/C13H12N2O5S/c1-20-12-6-5-11(15(16)17)8-10(12)9-21(18,19)13-4-2-3-7-14-13/h2-8H,9H2,1H3
InChIKeyNHAKARJSZNLJRD-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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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine
CID 71917731
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 43247131
1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde
CID 55048656
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
2-[(2-methyl-4-nitrophenoxy)methyl]pyrimidine
CID 162519965
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
2-fluoro-1-[(2-methoxy-5-nitrophenyl)methoxy]-3-methylbenzene
CID 103988326

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine?
The IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine (CID 21438610) is 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine.
What is the SMILES notation for 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine?
The canonical SMILES for 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine is COc1ccc([N+](=O)[O-])cc1CS(=O)(=O)c1ccccn1.
What is the InChIKey of 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine?
The InChIKey is NHAKARJSZNLJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-20-12-6-5-11(15(16)17)8-10(12)9-21(18,19)13-4-2-3-7-14-13/h2-8H,9H2,1H3.
What are the key properties of 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine?
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine 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-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine is sourced from PubChem (CID 21438610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).