2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid

C13H8F5NO3 — CID 136812166

IUPAC2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
SMILESO=C(O)C(/C=N/C1CC1)=C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F5NO3/c14-7-6(8(15)10(17)11(18)9(7)16)12(20)5(13(21)22)3-19-4-1-2-4/h3-4,20H,1-2H2,(H,21,22)/b12-5?,19-3+
InChIKeyITIRWCDCAVFWMB-ZAZVZJKCSA-N
MW321.20 g/mol
LogP2.97
Rot. Bonds4

About 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid

2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid (PubChem CID 136812166) has the molecular formula C13H8F5NO3 and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
PubChem CID136812166
Molecular FormulaC13H8F5NO3
Molecular Weight321.20 g/mol
Exact Mass321.04
IUPAC Name2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
SMILESO=C(O)C(/C=N/C1CC1)=C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F5NO3/c14-7-6(8(15)10(17)11(18)9(7)16)12(20)5(13(21)22)3-19-4-1-2-4/h3-4,20H,1-2H2,(H,21,22)/b12-5?,19-3+
InChIKeyITIRWCDCAVFWMB-ZAZVZJKCSA-N
XLogP2.97
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
The IUPAC name of 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid (CID 136812166) is 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid is O=C(O)C(/C=N/C1CC1)=C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
The InChIKey is ITIRWCDCAVFWMB-ZAZVZJKCSA-N. The full InChI is InChI=1S/C13H8F5NO3/c14-7-6(8(15)10(17)11(18)9(7)16)12(20)5(13(21)22)3-19-4-1-2-4/h3-4,20H,1-2H2,(H,21,22)/b12-5?,19-3+.
What are the key properties of 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid has a molecular weight of 321.20 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 136812166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).