ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate

C8H11N3O6S — CID 23989828

IUPACethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H11N3O6S/c1-3-17-6(12)4-18(15,16)8-7(11(13)14)9-5-10(8)2/h5H,3-4H2,1-2H3
InChIKeyPNUHWUJYPKLKOC-UHFFFAOYSA-N
MW277.26 g/mol
LogP-0.33
Rot. Bonds5

About ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate

ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate (PubChem CID 23989828) has the molecular formula C8H11N3O6S and a molecular weight of 277.26 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate
PubChem CID23989828
Molecular FormulaC8H11N3O6S
Molecular Weight277.26 g/mol
Exact Mass277.04
IUPAC Nameethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H11N3O6S/c1-3-17-6(12)4-18(15,16)8-7(11(13)14)9-5-10(8)2/h5H,3-4H2,1-2H3
InChIKeyPNUHWUJYPKLKOC-UHFFFAOYSA-N
XLogP-0.33
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-0.33
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 ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate?
The IUPAC name of ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate (CID 23989828) is ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate?
The canonical SMILES for ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate is CCOC(=O)CS(=O)(=O)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate?
The InChIKey is PNUHWUJYPKLKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6S/c1-3-17-6(12)4-18(15,16)8-7(11(13)14)9-5-10(8)2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate?
ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate has a molecular weight of 277.26 g/mol, XLogP of -0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate is sourced from PubChem (CID 23989828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).