cyano 2-ethylbut-2-enoate

C7H9NO2 — CID 174853134

IUPACcyano 2-ethylbut-2-enoate
SMILESCC=C(CC)C(=O)OC#N
InChIInChI=1S/C7H9NO2/c1-3-6(4-2)7(9)10-5-8/h3H,4H2,1-2H3
InChIKeyAUCTYKJGCCQLPZ-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.37
Rot. Bonds2

About cyano 2-ethylbut-2-enoate

cyano 2-ethylbut-2-enoate (PubChem CID 174853134) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is cyano 2-ethylbut-2-enoate.

Molecular Properties

Compound Namecyano 2-ethylbut-2-enoate
PubChem CID174853134
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Namecyano 2-ethylbut-2-enoate
SMILESCC=C(CC)C(=O)OC#N
InChIInChI=1S/C7H9NO2/c1-3-6(4-2)7(9)10-5-8/h3H,4H2,1-2H3
InChIKeyAUCTYKJGCCQLPZ-UHFFFAOYSA-N
XLogP1.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
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 ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dicyano (E)-2,3-diethylbut-2-enedioate
CID 74764625
cyano 2-methylbut-2-enoate
CID 154195789
dimethylamino (E)-2-ethylbut-2-enoate
CID 158766870
(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068
3-ethylpent-3-en-2-one
CID 54009630
decyl (E)-2-ethylbut-2-enoate
CID 164546681
[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
CID 59775571
2-isocyanatoethyl (E)-2-ethylbut-2-enoate
CID 87135102
2-(2-ethylbut-2-enoyloxy)ethyl-trimethylazanium
CID 523165
cyano 2-methylhexa-2,5-dienoate
CID 173149992
cyano (2E)-2-methylhexa-2,5-dienoate
CID 87743267
cyano octanoate
CID 88829134

Frequently Asked Questions

What is the IUPAC name of cyano 2-ethylbut-2-enoate?
The IUPAC name of cyano 2-ethylbut-2-enoate (CID 174853134) is cyano 2-ethylbut-2-enoate.
What is the SMILES notation for cyano 2-ethylbut-2-enoate?
The canonical SMILES for cyano 2-ethylbut-2-enoate is CC=C(CC)C(=O)OC#N.
What is the InChIKey of cyano 2-ethylbut-2-enoate?
The InChIKey is AUCTYKJGCCQLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-6(4-2)7(9)10-5-8/h3H,4H2,1-2H3.
What are the key properties of cyano 2-ethylbut-2-enoate?
cyano 2-ethylbut-2-enoate has a molecular weight of 139.15 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-ethylbut-2-enoate is sourced from PubChem (CID 174853134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).