methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate

C5H5IN2O2 — CID 5325210

IUPACmethyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\N)I
InChIInChI=1S/C5H5IN2O2/c1-10-5(9)3(2-7)4(6)8/h8H2,1H3/b4-3-
InChIKeyNOZFFGHEAIAZEE-ARJAWSKDSA-N
MW252.01 g/mol
LogP0.29
Rot. Bonds1

About methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate

methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate (PubChem CID 5325210) has the molecular formula C5H5IN2O2 and a molecular weight of 252.01 g/mol. Its IUPAC name is methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate
PubChem CID5325210
Molecular FormulaC5H5IN2O2
Molecular Weight252.01 g/mol
Exact Mass251.94
IUPAC Namemethyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\N)I
InChIInChI=1S/C5H5IN2O2/c1-10-5(9)3(2-7)4(6)8/h8H2,1H3/b4-3-
InChIKeyNOZFFGHEAIAZEE-ARJAWSKDSA-N
XLogP0.29
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.01
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate?
The IUPAC name of methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate (CID 5325210) is methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate?
The canonical SMILES for methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate is COC(=O)/C(C#N)=C(\N)I.
What is the InChIKey of methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate?
The InChIKey is NOZFFGHEAIAZEE-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H5IN2O2/c1-10-5(9)3(2-7)4(6)8/h8H2,1H3/b4-3-.
What are the key properties of methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate?
methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate has a molecular weight of 252.01 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate is sourced from PubChem (CID 5325210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).