methyl 2-isocyano-3-methylbut-2-enoate

C7H9NO2 — CID 20667187

IUPACmethyl 2-isocyano-3-methylbut-2-enoate
SMILES[C-]#[N+]C(C(=O)OC)=C(C)C
InChIInChI=1S/C7H9NO2/c1-5(2)6(8-3)7(9)10-4/h1-2,4H3
InChIKeyXFFNUGSPLJSZBF-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.37
Rot. Bonds1

About methyl 2-isocyano-3-methylbut-2-enoate

methyl 2-isocyano-3-methylbut-2-enoate (PubChem CID 20667187) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is methyl 2-isocyano-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-isocyano-3-methylbut-2-enoate
PubChem CID20667187
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Namemethyl 2-isocyano-3-methylbut-2-enoate
SMILES[C-]#[N+]C(C(=O)OC)=C(C)C
InChIInChI=1S/C7H9NO2/c1-5(2)6(8-3)7(9)10-4/h1-2,4H3
InChIKeyXFFNUGSPLJSZBF-UHFFFAOYSA-N
XLogP1.37
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl oxalate
CID 11120
methyl (Z)-3-chloro-2-isocyanoprop-2-enoate
CID 11550034
tetramethyl (4Z)-2,7-dimethylocta-2,4,6-triene-2,3,4,5-tetracarboxylate
CID 100993196
dimethyl oxalate;hydrochloride
CID 172754902
CID 87704486
CID 87704486
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl 2-oxopropanoate;hydrate
CID 172759960
ethane;methyl 2-oxopropanoate
CID 142946473
methyl 2-cyclohexylidene-2-isocyanoacetate
CID 71403612
methyl 2,4,5-trioxohexanoate
CID 59168434
methyl acetate;ruthenium
CID 160799101
methyl 2-methylprop-2-enoate;nickel
CID 88732958

Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyano-3-methylbut-2-enoate?
The IUPAC name of methyl 2-isocyano-3-methylbut-2-enoate (CID 20667187) is methyl 2-isocyano-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-isocyano-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-isocyano-3-methylbut-2-enoate is [C-]#[N+]C(C(=O)OC)=C(C)C.
What is the InChIKey of methyl 2-isocyano-3-methylbut-2-enoate?
The InChIKey is XFFNUGSPLJSZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-5(2)6(8-3)7(9)10-4/h1-2,4H3.
What are the key properties of methyl 2-isocyano-3-methylbut-2-enoate?
methyl 2-isocyano-3-methylbut-2-enoate has a molecular weight of 139.15 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyano-3-methylbut-2-enoate is sourced from PubChem (CID 20667187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).