iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid

C13H17FeO2- — CID 87966578

IUPACiron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1.[CH2-]C(C)C.[Fe]
InChIInChI=1S/C9H8O2.C4H9.Fe/c10-9(11)7-6-8-4-2-1-3-5-8;1-4(2)3;/h1-7H,(H,10,11);4H,1H2,2-3H3;/q;-1;/b7-6+;;
InChIKeyTZNRLTXDIANCJI-KMXZHCNGSA-N
MW261.12 g/mol
LogP3.26
Rot. Bonds2

About iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid

iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid (PubChem CID 87966578) has the molecular formula C13H17FeO2- and a molecular weight of 261.12 g/mol. Its IUPAC name is iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Nameiron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
PubChem CID87966578
Molecular FormulaC13H17FeO2-
Molecular Weight261.12 g/mol
Exact Mass261.06
IUPAC Nameiron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1.[CH2-]C(C)C.[Fe]
InChIInChI=1S/C9H8O2.C4H9.Fe/c10-9(11)7-6-8-4-2-1-3-5-8;1-4(2)3;/h1-7H,(H,10,11);4H,1H2,2-3H3;/q;-1;/b7-6+;;
InChIKeyTZNRLTXDIANCJI-KMXZHCNGSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
ethanol;3-phenylprop-2-enoic acid
CID 158830805
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine
CID 70475958
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681

Frequently Asked Questions

What is the IUPAC name of iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid?
The IUPAC name of iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid (CID 87966578) is iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid.
What is the SMILES notation for iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid?
The canonical SMILES for iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid is O=C(O)/C=C/c1ccccc1.[CH2-]C(C)C.[Fe].
What is the InChIKey of iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid?
The InChIKey is TZNRLTXDIANCJI-KMXZHCNGSA-N. The full InChI is InChI=1S/C9H8O2.C4H9.Fe/c10-9(11)7-6-8-4-2-1-3-5-8;1-4(2)3;/h1-7H,(H,10,11);4H,1H2,2-3H3;/q;-1;/b7-6+;;.
What are the key properties of iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid?
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid has a molecular weight of 261.12 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 87966578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).