methyl (E)-3-azido-2-iodobut-2-enoate

C5H6IN3O2 — CID 134879599

IUPACmethyl (E)-3-azido-2-iodobut-2-enoate
SMILESCOC(=O)/C(I)=C(/C)N=[N+]=[N-]
InChIInChI=1S/C5H6IN3O2/c1-3(8-9-7)4(6)5(10)11-2/h1-2H3/b4-3+
InChIKeyVFLWBRUCERNEJZ-ONEGZZNKSA-N
MW267.03 g/mol
LogP2.14
Rot. Bonds2

About methyl (E)-3-azido-2-iodobut-2-enoate

methyl (E)-3-azido-2-iodobut-2-enoate (PubChem CID 134879599) has the molecular formula C5H6IN3O2 and a molecular weight of 267.03 g/mol. Its IUPAC name is methyl (E)-3-azido-2-iodobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-azido-2-iodobut-2-enoate
PubChem CID134879599
Molecular FormulaC5H6IN3O2
Molecular Weight267.03 g/mol
Exact Mass266.95
IUPAC Namemethyl (E)-3-azido-2-iodobut-2-enoate
SMILESCOC(=O)/C(I)=C(/C)N=[N+]=[N-]
InChIInChI=1S/C5H6IN3O2/c1-3(8-9-7)4(6)5(10)11-2/h1-2H3/b4-3+
InChIKeyVFLWBRUCERNEJZ-ONEGZZNKSA-N
XLogP2.14
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.03
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-diiodobut-2-enoate
CID 71366810
methyl (E)-3-bromo-2,3-diiodoprop-2-enoate
CID 88727299
CID 87704486
CID 87704486
ethyl (E)-3-azido-2-cyanobut-2-enoate
CID 134876044
dimethyl oxalate
CID 11120
methyl (2Z)-2-azido-2-[(3,5-dimethylphenyl)hydrazinylidene]acetate
CID 11021212
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
methyl carboniodidate
CID 87920262
dimethyl oxalate;hydrochloride
CID 172754902
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
ethane;methyl 2-oxopropanoate
CID 142946473
methyl 2-oxopropanoate;hydrate
CID 172759960

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-azido-2-iodobut-2-enoate?
The IUPAC name of methyl (E)-3-azido-2-iodobut-2-enoate (CID 134879599) is methyl (E)-3-azido-2-iodobut-2-enoate.
What is the SMILES notation for methyl (E)-3-azido-2-iodobut-2-enoate?
The canonical SMILES for methyl (E)-3-azido-2-iodobut-2-enoate is COC(=O)/C(I)=C(/C)N=[N+]=[N-].
What is the InChIKey of methyl (E)-3-azido-2-iodobut-2-enoate?
The InChIKey is VFLWBRUCERNEJZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H6IN3O2/c1-3(8-9-7)4(6)5(10)11-2/h1-2H3/b4-3+.
What are the key properties of methyl (E)-3-azido-2-iodobut-2-enoate?
methyl (E)-3-azido-2-iodobut-2-enoate has a molecular weight of 267.03 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-azido-2-iodobut-2-enoate is sourced from PubChem (CID 134879599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).