[2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate

C10H12F3N3O6S — CID 90071815

IUPAC[2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccn(CC(=O)NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O6S/c1-23(20,21)22-5-7-2-3-15(9(7)16(18)19)4-8(17)14-6-10(11,12)13/h2-3H,4-6H2,1H3,(H,14,17)
InChIKeyVZIDSJTYBQWLGO-UHFFFAOYSA-N
MW359.28 g/mol
LogP0.55
Rot. Bonds7

About [2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate

[2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate (PubChem CID 90071815) has the molecular formula C10H12F3N3O6S and a molecular weight of 359.28 g/mol. Its IUPAC name is [2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate
PubChem CID90071815
Molecular FormulaC10H12F3N3O6S
Molecular Weight359.28 g/mol
Exact Mass359.04
IUPAC Name[2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccn(CC(=O)NCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O6S/c1-23(20,21)22-5-7-2-3-15(9(7)16(18)19)4-8(17)14-6-10(11,12)13/h2-3H,4-6H2,1H3,(H,14,17)
InChIKeyVZIDSJTYBQWLGO-UHFFFAOYSA-N
XLogP0.55
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate?
The IUPAC name of [2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate (CID 90071815) is [2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate.
What is the SMILES notation for [2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate?
The canonical SMILES for [2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate is CS(=O)(=O)OCc1ccn(CC(=O)NCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of [2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate?
The InChIKey is VZIDSJTYBQWLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O6S/c1-23(20,21)22-5-7-2-3-15(9(7)16(18)19)4-8(17)14-6-10(11,12)13/h2-3H,4-6H2,1H3,(H,14,17).
What are the key properties of [2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate?
[2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate has a molecular weight of 359.28 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 90071815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).