[5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate

C9H11F3N4O6S — CID 90071722

IUPAC[5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c([N+](=O)[O-])ncn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4O6S/c1-23(20,21)22-3-6-8(16(18)19)14-5-15(6)2-7(17)13-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,17)
InChIKeyMGONRSUKQXVASP-UHFFFAOYSA-N
MW360.27 g/mol
LogP-0.05
Rot. Bonds7

About [5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate

[5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate (PubChem CID 90071722) has the molecular formula C9H11F3N4O6S and a molecular weight of 360.27 g/mol. Its IUPAC name is [5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
PubChem CID90071722
Molecular FormulaC9H11F3N4O6S
Molecular Weight360.27 g/mol
Exact Mass360.04
IUPAC Name[5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c([N+](=O)[O-])ncn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4O6S/c1-23(20,21)22-3-6-8(16(18)19)14-5-15(6)2-7(17)13-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,17)
InChIKeyMGONRSUKQXVASP-UHFFFAOYSA-N
XLogP-0.05
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide
CID 90071682
2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 90071683
2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 90071694
[3-[2-(2,2-Difluoropropylamino)-2-oxoethyl]-5-nitroimidazol-4-yl]methyl methanesulfonate
CID 90071723
N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide
CID 90071753
[5-Nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
CID 90071805
[1-[2-(2,2-Difluoropropylamino)-2-oxoethyl]-5-nitroimidazol-4-yl]methyl methanesulfonate
CID 90071812
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 90073856
[5-Nitro-3-[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
CID 117802873
2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 117802874
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 117802876
[5-Nitro-1-[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
CID 117803090

Frequently Asked Questions

What is the IUPAC name of [5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate?
The IUPAC name of [5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate (CID 90071722) is [5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate is CS(=O)(=O)OCc1c([N+](=O)[O-])ncn1CC(=O)NCC(F)(F)F.
What is the InChIKey of [5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate?
The InChIKey is MGONRSUKQXVASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O6S/c1-23(20,21)22-3-6-8(16(18)19)14-5-15(6)2-7(17)13-4-9(10,11)12/h5H,2-4H2,1H3,(H,13,17).
What are the key properties of [5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate?
[5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate has a molecular weight of 360.27 g/mol, XLogP of -0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90071722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).