[5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate

C11H13F3N2O6S — CID 160830202

IUPAC[5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc([N+](=O)[O-])n1CC(=O)CCC(F)(F)F
InChIInChI=1S/C11H13F3N2O6S/c1-23(20,21)22-7-8-2-3-10(16(18)19)15(8)6-9(17)4-5-11(12,13)14/h2-3H,4-7H2,1H3
InChIKeyGAVBVRVINJSGGV-UHFFFAOYSA-N
MW358.29 g/mol
LogP1.78
Rot. Bonds8

About [5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate

[5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate (PubChem CID 160830202) has the molecular formula C11H13F3N2O6S and a molecular weight of 358.29 g/mol. Its IUPAC name is [5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate
PubChem CID160830202
Molecular FormulaC11H13F3N2O6S
Molecular Weight358.29 g/mol
Exact Mass358.04
IUPAC Name[5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc([N+](=O)[O-])n1CC(=O)CCC(F)(F)F
InChIInChI=1S/C11H13F3N2O6S/c1-23(20,21)22-7-8-2-3-10(16(18)19)15(8)6-9(17)4-5-11(12,13)14/h2-3H,4-7H2,1H3
InChIKeyGAVBVRVINJSGGV-UHFFFAOYSA-N
XLogP1.78
TPSA108.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
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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Related Compounds

[5-nitro-1-(5,5,6,6,6-pentafluoro-2-oxohexyl)pyrrol-2-yl]methyl 4-methylbenzenesulfonate
CID 160830205
5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
CID 158724119
1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one;1-(5-ethyl-4-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,6,6,6-pentafluoro-2-oxohexyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl methanesulfonate;[5-nitro-3-(5,5,5-trifluoro-2-oxopentyl)imidazol-4-yl]methyl 4-methylbenzenesulfonate
CID 158165190
5,5,5-trifluoro-1-[2-((18F)fluoromethyl)-4-nitroimidazol-1-yl]pentan-2-one
CID 159884942
[5-nitro-2-(5,5,6,6,6-pentafluoro-2-oxohexyl)phenyl]methyl 4-methylbenzenesulfonate
CID 159379044
tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,6,6,6-pentafluorohexan-2-one);tris(1-(4-ethyl-5-nitroimidazol-1-yl)-5,5,5-trifluoropentan-2-one)
CID 161484691
(4-methyl-3-nitrophenyl)methyl methanesulfonate
CID 20800288
[3-(chloromethyl)-5-nitrophenyl]methanol;[3-(chloromethyl)-5-nitrophenyl]methyl methanesulfonate
CID 159308340
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
[2-[(1S)-1-methylsulfonyloxyethyl]-4-nitrophenyl]methyl methanesulfonate
CID 125463050
3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate
CID 159385198
6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
CID 113326821

Frequently Asked Questions

What is the IUPAC name of [5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate?
The IUPAC name of [5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate (CID 160830202) is [5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate.
What is the SMILES notation for [5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate?
The canonical SMILES for [5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc([N+](=O)[O-])n1CC(=O)CCC(F)(F)F.
What is the InChIKey of [5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate?
The InChIKey is GAVBVRVINJSGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O6S/c1-23(20,21)22-7-8-2-3-10(16(18)19)15(8)6-9(17)4-5-11(12,13)14/h2-3H,4-7H2,1H3.
What are the key properties of [5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate?
[5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate has a molecular weight of 358.29 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-1-(5,5,5-trifluoro-2-oxopentyl)pyrrol-2-yl]methyl methanesulfonate is sourced from PubChem (CID 160830202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).