ethyl (Z)-3-(prop-2-enylamino)but-2-enoate

C9H15NO2 — CID 6024823

IUPACethyl (Z)-3-(prop-2-enylamino)but-2-enoate
SMILESC=CCN/C(C)=C\C(=O)OCC
InChIInChI=1S/C9H15NO2/c1-4-6-10-8(3)7-9(11)12-5-2/h4,7,10H,1,5-6H2,2-3H3/b8-7-
InChIKeyIQZALFRAOCQPQL-FPLPWBNLSA-N
MW169.22 g/mol
LogP1.23
Rot. Bonds5

About ethyl (Z)-3-(prop-2-enylamino)but-2-enoate

ethyl (Z)-3-(prop-2-enylamino)but-2-enoate (PubChem CID 6024823) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl (Z)-3-(prop-2-enylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(prop-2-enylamino)but-2-enoate
PubChem CID6024823
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl (Z)-3-(prop-2-enylamino)but-2-enoate
SMILESC=CCN/C(C)=C\C(=O)OCC
InChIInChI=1S/C9H15NO2/c1-4-6-10-8(3)7-9(11)12-5-2/h4,7,10H,1,5-6H2,2-3H3/b8-7-
InChIKeyIQZALFRAOCQPQL-FPLPWBNLSA-N
XLogP1.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(prop-2-enylamino)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(prop-2-enylamino)but-2-enoate (CID 6024823) is ethyl (Z)-3-(prop-2-enylamino)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(prop-2-enylamino)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(prop-2-enylamino)but-2-enoate is C=CCN/C(C)=C\C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-(prop-2-enylamino)but-2-enoate?
The InChIKey is IQZALFRAOCQPQL-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-6-10-8(3)7-9(11)12-5-2/h4,7,10H,1,5-6H2,2-3H3/b8-7-.
What are the key properties of ethyl (Z)-3-(prop-2-enylamino)but-2-enoate?
ethyl (Z)-3-(prop-2-enylamino)but-2-enoate has a molecular weight of 169.22 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(prop-2-enylamino)but-2-enoate is sourced from PubChem (CID 6024823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).