(E)-3-aminobut-2-enal

C4H7NO — CID 11837505

IUPAC(E)-3-aminobut-2-enal
SMILESC/C(N)=C\C=O
InChIInChI=1S/C4H7NO/c1-4(5)2-3-6/h2-3H,5H2,1H3/b4-2+
InChIKeyJLIDPRFIBGNRGS-DUXPYHPUSA-N
MW85.11 g/mol
LogP0.05
Rot. Bonds1

About (E)-3-aminobut-2-enal

(E)-3-aminobut-2-enal (PubChem CID 11837505) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is (E)-3-aminobut-2-enal.

Molecular Properties

Compound Name(E)-3-aminobut-2-enal
PubChem CID11837505
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Name(E)-3-aminobut-2-enal
SMILESC/C(N)=C\C=O
InChIInChI=1S/C4H7NO/c1-4(5)2-3-6/h2-3H,5H2,1H3/b4-2+
InChIKeyJLIDPRFIBGNRGS-DUXPYHPUSA-N
XLogP0.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.11
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-aminobut-2-enal?
The IUPAC name of (E)-3-aminobut-2-enal (CID 11837505) is (E)-3-aminobut-2-enal.
What is the SMILES notation for (E)-3-aminobut-2-enal?
The canonical SMILES for (E)-3-aminobut-2-enal is C/C(N)=C\C=O.
What is the InChIKey of (E)-3-aminobut-2-enal?
The InChIKey is JLIDPRFIBGNRGS-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H7NO/c1-4(5)2-3-6/h2-3H,5H2,1H3/b4-2+.
What are the key properties of (E)-3-aminobut-2-enal?
(E)-3-aminobut-2-enal has a molecular weight of 85.11 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-aminobut-2-enal is sourced from PubChem (CID 11837505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).