[(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate

C9H14F5N5O6S — CID 162594406

IUPAC[(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate
SMILESCS(=O)(=O)OC/C(NCC(=O)NCC(F)(F)C(F)(F)F)=C(/NN)[N+](=O)[O-]
InChIInChI=1S/C9H14F5N5O6S/c1-26(23,24)25-3-5(7(18-15)19(21)22)16-2-6(20)17-4-8(10,11)9(12,13)14/h16,18H,2-4,15H2,1H3,(H,17,20)/b7-5+
InChIKeyYSJWWPITLTYUHD-FNORWQNLSA-N
MW415.30 g/mol
LogP-1.22
Rot. Bonds10

About [(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate

[(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate (PubChem CID 162594406) has the molecular formula C9H14F5N5O6S and a molecular weight of 415.30 g/mol. Its IUPAC name is [(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate
PubChem CID162594406
Molecular FormulaC9H14F5N5O6S
Molecular Weight415.30 g/mol
Exact Mass415.06
IUPAC Name[(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate
SMILESCS(=O)(=O)OC/C(NCC(=O)NCC(F)(F)C(F)(F)F)=C(/NN)[N+](=O)[O-]
InChIInChI=1S/C9H14F5N5O6S/c1-26(23,24)25-3-5(7(18-15)19(21)22)16-2-6(20)17-4-8(10,11)9(12,13)14/h16,18H,2-4,15H2,1H3,(H,17,20)/b7-5+
InChIKeyYSJWWPITLTYUHD-FNORWQNLSA-N
XLogP-1.22
TPSA165.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate?
The IUPAC name of [(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate (CID 162594406) is [(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate.
What is the SMILES notation for [(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate?
The canonical SMILES for [(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate is CS(=O)(=O)OC/C(NCC(=O)NCC(F)(F)C(F)(F)F)=C(/NN)[N+](=O)[O-].
What is the InChIKey of [(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate?
The InChIKey is YSJWWPITLTYUHD-FNORWQNLSA-N. The full InChI is InChI=1S/C9H14F5N5O6S/c1-26(23,24)25-3-5(7(18-15)19(21)22)16-2-6(20)17-4-8(10,11)9(12,13)14/h16,18H,2-4,15H2,1H3,(H,17,20)/b7-5+.
What are the key properties of [(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate?
[(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate has a molecular weight of 415.30 g/mol, XLogP of -1.22, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate is sourced from PubChem (CID 162594406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).