ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate

C8H14N2O2 — CID 143409146

IUPACethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
SMILESC/C=N/C(C(=O)OCC)=C(/C)N
InChIInChI=1S/C8H14N2O2/c1-4-10-7(6(3)9)8(11)12-5-2/h4H,5,9H2,1-3H3/b7-6-,10-4+
InChIKeyWNJBWMAGKBNMEC-UPRYYGGVSA-N
MW170.21 g/mol
LogP0.83
Rot. Bonds3

About ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate

ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate (PubChem CID 143409146) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
PubChem CID143409146
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
SMILESC/C=N/C(C(=O)OCC)=C(/C)N
InChIInChI=1S/C8H14N2O2/c1-4-10-7(6(3)9)8(11)12-5-2/h4H,5,9H2,1-3H3/b7-6-,10-4+
InChIKeyWNJBWMAGKBNMEC-UPRYYGGVSA-N
XLogP0.83
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate (CID 143409146) is ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate is C/C=N/C(C(=O)OCC)=C(/C)N.
What is the InChIKey of ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate?
The InChIKey is WNJBWMAGKBNMEC-UPRYYGGVSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-4-10-7(6(3)9)8(11)12-5-2/h4H,5,9H2,1-3H3/b7-6-,10-4+.
What are the key properties of ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate?
ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate is sourced from PubChem (CID 143409146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).