3-aminobut-2-enal

C4H7NO — CID 54234844

IUPAC3-aminobut-2-enal
SMILESCC(N)=CC=O
InChIInChI=1S/C4H7NO/c1-4(5)2-3-6/h2-3H,5H2,1H3
InChIKeyJLIDPRFIBGNRGS-UHFFFAOYSA-N
MW85.11 g/mol
LogP0.05
Rot. Bonds1

About 3-aminobut-2-enal

3-aminobut-2-enal (PubChem CID 54234844) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is 3-aminobut-2-enal.

Molecular Properties

Compound Name3-aminobut-2-enal
PubChem CID54234844
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Name3-aminobut-2-enal
SMILESCC(N)=CC=O
InChIInChI=1S/C4H7NO/c1-4(5)2-3-6/h2-3H,5H2,1H3
InChIKeyJLIDPRFIBGNRGS-UHFFFAOYSA-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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Related Compounds

3-Amino-2-butenal
CID 11837505
Imino-pentenol
CID 129809847
a-Aminocrotonaldehyde
CID 129812053
alpha-Aminocrotonaldehyde
CID 129879512
(Z)-3-(prop-1-en-2-ylamino)but-2-enal
CID 134922197
(Z)-3-aminobut-2-enal
CID 20850103
2-Aminobut-2-enal
CID 85746308
(E)-3-diazenylbut-2-enal
CID 123898632
2-Aminobut-2-enedial
CID 141407094
(Z)-2-aminobut-2-enedial
CID 142136688
(Z)-3-aminopent-2-enal
CID 142363020
(2E,4Z)-3-aminohexa-2,4-dienal
CID 143182224

Frequently Asked Questions

What is the IUPAC name of 3-aminobut-2-enal?
The IUPAC name of 3-aminobut-2-enal (CID 54234844) is 3-aminobut-2-enal.
What is the SMILES notation for 3-aminobut-2-enal?
The canonical SMILES for 3-aminobut-2-enal is CC(N)=CC=O.
What is the InChIKey of 3-aminobut-2-enal?
The InChIKey is JLIDPRFIBGNRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO/c1-4(5)2-3-6/h2-3H,5H2,1H3.
What are the key properties of 3-aminobut-2-enal?
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 3-aminobut-2-enal is sourced from PubChem (CID 54234844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).