(E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide

C9H15NO2 — CID 88654389

IUPAC(E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide
SMILESC/C=C/C(=O)N(CC)CC1CO1
InChIInChI=1S/C9H15NO2/c1-3-5-9(11)10(4-2)6-8-7-12-8/h3,5,8H,4,6-7H2,1-2H3/b5-3+
InChIKeyYUNOXMRWJCZRQI-HWKANZROSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds4

About (E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide

(E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide (PubChem CID 88654389) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide
PubChem CID88654389
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide
SMILESC/C=C/C(=O)N(CC)CC1CO1
InChIInChI=1S/C9H15NO2/c1-3-5-9(11)10(4-2)6-8-7-12-8/h3,5,8H,4,6-7H2,1-2H3/b5-3+
InChIKeyYUNOXMRWJCZRQI-HWKANZROSA-N
XLogP0.81
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide?
The IUPAC name of (E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide (CID 88654389) is (E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide?
The canonical SMILES for (E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide is C/C=C/C(=O)N(CC)CC1CO1.
What is the InChIKey of (E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide?
The InChIKey is YUNOXMRWJCZRQI-HWKANZROSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-5-9(11)10(4-2)6-8-7-12-8/h3,5,8H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of (E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide?
(E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide has a molecular weight of 169.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-(oxiran-2-ylmethyl)but-2-enamide is sourced from PubChem (CID 88654389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).