ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate

C8H12N2O3 — CID 14173175

IUPACethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/N)OCC
InChIInChI=1S/C8H12N2O3/c1-3-12-7(10)6(5-9)8(11)13-4-2/h3-4,10H2,1-2H3/b7-6-
InChIKeyKZPRFIXGTRCREW-SREVYHEPSA-N
MW184.19 g/mol
LogP0.28
Rot. Bonds4

About ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate

ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate (PubChem CID 14173175) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
PubChem CID14173175
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/N)OCC
InChIInChI=1S/C8H12N2O3/c1-3-12-7(10)6(5-9)8(11)13-4-2/h3-4,10H2,1-2H3/b7-6-
InChIKeyKZPRFIXGTRCREW-SREVYHEPSA-N
XLogP0.28
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate (CID 14173175) is ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate is CCOC(=O)/C(C#N)=C(/N)OCC.
What is the InChIKey of ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate?
The InChIKey is KZPRFIXGTRCREW-SREVYHEPSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-12-7(10)6(5-9)8(11)13-4-2/h3-4,10H2,1-2H3/b7-6-.
What are the key properties of ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate?
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate is sourced from PubChem (CID 14173175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).