methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate

C10H12N2O7S — CID 135303958

IUPACmethyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O7S/c1-18-8-4-3-7(12(14)15)10(11-8)20(16,17)6-5-9(13)19-2/h3-4H,5-6H2,1-2H3
InChIKeyBJNOGIADTXHARX-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.34
Rot. Bonds6

About methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate

methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate (PubChem CID 135303958) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate
PubChem CID135303958
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Namemethyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O7S/c1-18-8-4-3-7(12(14)15)10(11-8)20(16,17)6-5-9(13)19-2/h3-4H,5-6H2,1-2H3
InChIKeyBJNOGIADTXHARX-UHFFFAOYSA-N
XLogP0.34
TPSA125.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate?
The IUPAC name of methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate (CID 135303958) is methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate?
The canonical SMILES for methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate is COC(=O)CCS(=O)(=O)c1nc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate?
The InChIKey is BJNOGIADTXHARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7S/c1-18-8-4-3-7(12(14)15)10(11-8)20(16,17)6-5-9(13)19-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate?
methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate has a molecular weight of 304.28 g/mol, XLogP of 0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfonyl]propanoate is sourced from PubChem (CID 135303958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).