2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid

C12H14BrFN5O4P — CID 137298183

IUPAC2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
SMILESCP(=O)(O)CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H14BrFN5O4P/c1-24(21,22)5-4-15-11-10(18-23-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17)(H,21,22)
InChIKeySQBQUPKBSOHFPR-UHFFFAOYSA-N
MW422.15 g/mol
LogP2.34
Rot. Bonds6

About 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid

2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid (PubChem CID 137298183) has the molecular formula C12H14BrFN5O4P and a molecular weight of 422.15 g/mol. Its IUPAC name is 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid.

Molecular Properties

Compound Name2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
PubChem CID137298183
Molecular FormulaC12H14BrFN5O4P
Molecular Weight422.15 g/mol
Exact Mass421.00
IUPAC Name2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
SMILESCP(=O)(O)CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H14BrFN5O4P/c1-24(21,22)5-4-15-11-10(18-23-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17)(H,21,22)
InChIKeySQBQUPKBSOHFPR-UHFFFAOYSA-N
XLogP2.34
TPSA132.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.15
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid?
The IUPAC name of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid (CID 137298183) is 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid.
What is the SMILES notation for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid?
The canonical SMILES for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid is CP(=O)(O)CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid?
The InChIKey is SQBQUPKBSOHFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN5O4P/c1-24(21,22)5-4-15-11-10(18-23-19-11)12(17-20)16-7-2-3-9(14)8(13)6-7/h2-3,6,20H,4-5H2,1H3,(H,15,19)(H,16,17)(H,21,22).
What are the key properties of 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid?
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid has a molecular weight of 422.15 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid is sourced from PubChem (CID 137298183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).