cyano 3-ethoxyprop-2-enoate

C6H7NO3 — CID 87984683

IUPACcyano 3-ethoxyprop-2-enoate
SMILESCCOC=CC(=O)OC#N
InChIInChI=1S/C6H7NO3/c1-2-9-4-3-6(8)10-5-7/h3-4H,2H2,1H3
InChIKeyAZSNDPQJAYDKTE-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.56
Rot. Bonds3

About cyano 3-ethoxyprop-2-enoate

cyano 3-ethoxyprop-2-enoate (PubChem CID 87984683) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is cyano 3-ethoxyprop-2-enoate.

Molecular Properties

Compound Namecyano 3-ethoxyprop-2-enoate
PubChem CID87984683
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Namecyano 3-ethoxyprop-2-enoate
SMILESCCOC=CC(=O)OC#N
InChIInChI=1S/C6H7NO3/c1-2-9-4-3-6(8)10-5-7/h3-4H,2H2,1H3
InChIKeyAZSNDPQJAYDKTE-UHFFFAOYSA-N
XLogP0.56
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl 3-ethoxyprop-2-enoate
CID 152664001
(3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile
CID 100972229
ethenyl (E)-3-ethoxyprop-2-enoate
CID 142695290
CID 88648696
CID 88648696
4-cyanato-4-oxobut-2-enoic acid
CID 54355901
ethanol;3-ethoxyprop-2-enoic acid
CID 173210904
ethanol;3-ethoxyprop-2-enoic acid
CID 173050245
methyl 4-ethoxy-2-oxobut-3-enoate
CID 54443622
4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 159823844
4-chloro-1-ethoxy-4,5,5,5-tetrafluoropent-1-en-3-one
CID 123496761
(E)-1,5-diethoxy(1,5-13C2)pent-1-en-3-one
CID 25214411
(E)-2-cyano-3-ethoxyprop-2-enamide
CID 3034578

Frequently Asked Questions

What is the IUPAC name of cyano 3-ethoxyprop-2-enoate?
The IUPAC name of cyano 3-ethoxyprop-2-enoate (CID 87984683) is cyano 3-ethoxyprop-2-enoate.
What is the SMILES notation for cyano 3-ethoxyprop-2-enoate?
The canonical SMILES for cyano 3-ethoxyprop-2-enoate is CCOC=CC(=O)OC#N.
What is the InChIKey of cyano 3-ethoxyprop-2-enoate?
The InChIKey is AZSNDPQJAYDKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-2-9-4-3-6(8)10-5-7/h3-4H,2H2,1H3.
What are the key properties of cyano 3-ethoxyprop-2-enoate?
cyano 3-ethoxyprop-2-enoate has a molecular weight of 141.13 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 3-ethoxyprop-2-enoate is sourced from PubChem (CID 87984683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).