methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate

C9H13IN2O4 — CID 143236404

IUPACmethyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
SMILESC=CCC1C(=O)N(I)CC(O)N1C(=O)OC
InChIInChI=1S/C9H13IN2O4/c1-3-4-6-8(14)11(10)5-7(13)12(6)9(15)16-2/h3,6-7,13H,1,4-5H2,2H3
InChIKeyIEBGRYKMWDTTML-UHFFFAOYSA-N
MW340.12 g/mol
LogP0.51
Rot. Bonds2

About methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate

methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate (PubChem CID 143236404) has the molecular formula C9H13IN2O4 and a molecular weight of 340.12 g/mol. Its IUPAC name is methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
PubChem CID143236404
Molecular FormulaC9H13IN2O4
Molecular Weight340.12 g/mol
Exact Mass339.99
IUPAC Namemethyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
SMILESC=CCC1C(=O)N(I)CC(O)N1C(=O)OC
InChIInChI=1S/C9H13IN2O4/c1-3-4-6-8(14)11(10)5-7(13)12(6)9(15)16-2/h3,6-7,13H,1,4-5H2,2H3
InChIKeyIEBGRYKMWDTTML-UHFFFAOYSA-N
XLogP0.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
The IUPAC name of methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate (CID 143236404) is methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
The canonical SMILES for methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate is C=CCC1C(=O)N(I)CC(O)N1C(=O)OC.
What is the InChIKey of methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
The InChIKey is IEBGRYKMWDTTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O4/c1-3-4-6-8(14)11(10)5-7(13)12(6)9(15)16-2/h3,6-7,13H,1,4-5H2,2H3.
What are the key properties of methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate has a molecular weight of 340.12 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-4-iodo-3-oxo-2-prop-2-enylpiperazine-1-carboxylate is sourced from PubChem (CID 143236404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).