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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Related Compounds

methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate
CID 123448172
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate
CID 125499499
2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid
CID 87075928
methyl 2-cyano-4-(2-methoxyethoxy)-2-[2-(2-methoxyethoxy)ethyl]butanoate
CID 11587543
methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate
CID 44819689
2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate
CID 161483435
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate
CID 10609234
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994

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).