methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate

C10H12INO3 — CID 89143276

IUPACmethyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate
SMILESCOC(=O)[C@@](C#N)(C/C=C/I)CC(C)=O
InChIInChI=1S/C10H12INO3/c1-8(13)6-10(7-12,4-3-5-11)9(14)15-2/h3,5H,4,6H2,1-2H3/b5-3+/t10-/m0/s1
InChIKeyMKHQNQFPKAWQGO-GFAPAMAISA-N
MW321.11 g/mol
LogP1.99
Rot. Bonds5

About methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate

methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate (PubChem CID 89143276) has the molecular formula C10H12INO3 and a molecular weight of 321.11 g/mol. Its IUPAC name is methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate
PubChem CID89143276
Molecular FormulaC10H12INO3
Molecular Weight321.11 g/mol
Exact Mass320.99
IUPAC Namemethyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate
SMILESCOC(=O)[C@@](C#N)(C/C=C/I)CC(C)=O
InChIInChI=1S/C10H12INO3/c1-8(13)6-10(7-12,4-3-5-11)9(14)15-2/h3,5H,4,6H2,1-2H3/b5-3+/t10-/m0/s1
InChIKeyMKHQNQFPKAWQGO-GFAPAMAISA-N
XLogP1.99
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate?
The IUPAC name of methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate (CID 89143276) is methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate?
The canonical SMILES for methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate is COC(=O)[C@@](C#N)(C/C=C/I)CC(C)=O.
What is the InChIKey of methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate?
The InChIKey is MKHQNQFPKAWQGO-GFAPAMAISA-N. The full InChI is InChI=1S/C10H12INO3/c1-8(13)6-10(7-12,4-3-5-11)9(14)15-2/h3,5H,4,6H2,1-2H3/b5-3+/t10-/m0/s1.
What are the key properties of methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate?
methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate has a molecular weight of 321.11 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate is sourced from PubChem (CID 89143276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).