methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate

C10H12INO3 — CID 123448172

IUPACmethyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate
SMILES[C-]#[N+][C@](CC=CI)(CC(C)=O)C(=O)OC
InChIInChI=1S/C10H12INO3/c1-8(13)7-10(12-2,5-4-6-11)9(14)15-3/h4,6H,5,7H2,1,3H3/t10-/m1/s1
InChIKeyLIJDPOHNTBTEPZ-SNVBAGLBSA-N
MW321.11 g/mol
LogP2.14
Rot. Bonds5

About methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate

methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate (PubChem CID 123448172) has the molecular formula C10H12INO3 and a molecular weight of 321.11 g/mol. Its IUPAC name is methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate
PubChem CID123448172
Molecular FormulaC10H12INO3
Molecular Weight321.11 g/mol
Exact Mass320.99
IUPAC Namemethyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate
SMILES[C-]#[N+][C@](CC=CI)(CC(C)=O)C(=O)OC
InChIInChI=1S/C10H12INO3/c1-8(13)7-10(12-2,5-4-6-11)9(14)15-3/h4,6H,5,7H2,1,3H3/t10-/m1/s1
InChIKeyLIJDPOHNTBTEPZ-SNVBAGLBSA-N
XLogP2.14
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,2S)-2-cyano-5-iodo-2-(2-oxopropyl)pent-4-enoate
CID 89143276
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
(2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid
CID 58130699
2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate
CID 123309732
dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate
CID 15396759
methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
CID 57150729
methyl 2,2,5-trimethylhex-4-enoate
CID 550269
5-methoxy-4,4-dimethylpentan-2-one
CID 54387019
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
methyl (2R)-2-amino-2-isocyano-3-methylbutanoate
CID 21337399
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate?
The IUPAC name of methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate (CID 123448172) is methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate.
What is the SMILES notation for methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate?
The canonical SMILES for methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate is [C-]#[N+][C@](CC=CI)(CC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate?
The InChIKey is LIJDPOHNTBTEPZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12INO3/c1-8(13)7-10(12-2,5-4-6-11)9(14)15-3/h4,6H,5,7H2,1,3H3/t10-/m1/s1.
What are the key properties of methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate?
methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate has a molecular weight of 321.11 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate is sourced from PubChem (CID 123448172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).