(Z)-3-(methylamino)but-2-enal

C5H9NO — CID 144906132

IUPAC(Z)-3-(methylamino)but-2-enal
SMILESCN/C(C)=C\C=O
InChIInChI=1S/C5H9NO/c1-5(6-2)3-4-7/h3-4,6H,1-2H3/b5-3-
InChIKeyLIHPIEFYQBTVLJ-HYXAFXHYSA-N
MW99.13 g/mol
LogP0.31
Rot. Bonds2

About (Z)-3-(methylamino)but-2-enal

(Z)-3-(methylamino)but-2-enal (PubChem CID 144906132) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is (Z)-3-(methylamino)but-2-enal.

Molecular Properties

Compound Name(Z)-3-(methylamino)but-2-enal
PubChem CID144906132
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name(Z)-3-(methylamino)but-2-enal
SMILESCN/C(C)=C\C=O
InChIInChI=1S/C5H9NO/c1-5(6-2)3-4-7/h3-4,6H,1-2H3/b5-3-
InChIKeyLIHPIEFYQBTVLJ-HYXAFXHYSA-N
XLogP0.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.31
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 (Z)-3-(methylamino)but-2-enal?
The IUPAC name of (Z)-3-(methylamino)but-2-enal (CID 144906132) is (Z)-3-(methylamino)but-2-enal.
What is the SMILES notation for (Z)-3-(methylamino)but-2-enal?
The canonical SMILES for (Z)-3-(methylamino)but-2-enal is CN/C(C)=C\C=O.
What is the InChIKey of (Z)-3-(methylamino)but-2-enal?
The InChIKey is LIHPIEFYQBTVLJ-HYXAFXHYSA-N. The full InChI is InChI=1S/C5H9NO/c1-5(6-2)3-4-7/h3-4,6H,1-2H3/b5-3-.
What are the key properties of (Z)-3-(methylamino)but-2-enal?
(Z)-3-(methylamino)but-2-enal has a molecular weight of 99.13 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(methylamino)but-2-enal is sourced from PubChem (CID 144906132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).