ethyl (Z)-2-isocyanobut-2-enoate

C7H9NO2 — CID 23399253

IUPACethyl (Z)-2-isocyanobut-2-enoate
SMILES[C-]#[N+]/C(=C\C)C(=O)OCC
InChIInChI=1S/C7H9NO2/c1-4-6(8-3)7(9)10-5-2/h4H,5H2,1-2H3/b6-4-
InChIKeyZLOPUSRFFAHUGZ-XQRVVYSFSA-N
MW139.15 g/mol
LogP1.37
Rot. Bonds2

About ethyl (Z)-2-isocyanobut-2-enoate

ethyl (Z)-2-isocyanobut-2-enoate (PubChem CID 23399253) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is ethyl (Z)-2-isocyanobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-isocyanobut-2-enoate
PubChem CID23399253
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Nameethyl (Z)-2-isocyanobut-2-enoate
SMILES[C-]#[N+]/C(=C\C)C(=O)OCC
InChIInChI=1S/C7H9NO2/c1-4-6(8-3)7(9)10-5-2/h4H,5H2,1-2H3/b6-4-
InChIKeyZLOPUSRFFAHUGZ-XQRVVYSFSA-N
XLogP1.37
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

diethyl 2-isocyanobut-2-enedioate
CID 59075433
ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
CID 100944476
ethyl (E)-2-isocyano-4-phenoxybut-2-enoate
CID 100944477
acetaldehyde;ethyl carbamate
CID 23340289
ethyl (Z)-3-[3,4-bis(hydroxymethyl)phenyl]-2-isocyanoprop-2-enoate
CID 153300294
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
CID 159370772
CID 159370772
(Z)-2-isocyanobut-2-enoic acid
CID 59348367
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate
CID 58770599
octyl 3-hydroxy-2-isocyanoprop-2-enoate
CID 76646399

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-isocyanobut-2-enoate?
The IUPAC name of ethyl (Z)-2-isocyanobut-2-enoate (CID 23399253) is ethyl (Z)-2-isocyanobut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-isocyanobut-2-enoate?
The canonical SMILES for ethyl (Z)-2-isocyanobut-2-enoate is [C-]#[N+]/C(=C\C)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-isocyanobut-2-enoate?
The InChIKey is ZLOPUSRFFAHUGZ-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-6(8-3)7(9)10-5-2/h4H,5H2,1-2H3/b6-4-.
What are the key properties of ethyl (Z)-2-isocyanobut-2-enoate?
ethyl (Z)-2-isocyanobut-2-enoate has a molecular weight of 139.15 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-isocyanobut-2-enoate is sourced from PubChem (CID 23399253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).