4-aminobut-3-en-2-one

C4H7NO — CID 4054588

IUPAC4-aminobut-3-en-2-one
SMILESCC(=O)C=CN
InChIInChI=1S/C4H7NO/c1-4(6)2-3-5/h2-3H,5H2,1H3
InChIKeyNGUGWHFIVAQVMN-UHFFFAOYSA-N
MW85.11 g/mol
LogP0.05
Rot. Bonds1

About 4-aminobut-3-en-2-one

4-aminobut-3-en-2-one (PubChem CID 4054588) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is 4-aminobut-3-en-2-one.

Molecular Properties

Compound Name4-aminobut-3-en-2-one
PubChem CID4054588
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Name4-aminobut-3-en-2-one
SMILESCC(=O)C=CN
InChIInChI=1S/C4H7NO/c1-4(6)2-3-5/h2-3H,5H2,1H3
InChIKeyNGUGWHFIVAQVMN-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxypyridine
CID 12290
4-Amino-1,1,1-trifluorobut-3-en-2-one
CID 5709092
methyl b-(N-ethyl) aminovinyl ketone
CID 10678206
(E)-4-Methylamino-but-3-en-2-one
CID 13010871
3-Buten-2-one, 4-(methylamino)-, (Z)-
CID 23278647
3-Buten-2-one, 4-amino-1,1,1-trifluoro-, (3Z)-
CID 2779442
4-Aminobut-3-en-2-one
CID 5998949
(3Z)-4-amino-3-buten-2-one
CID 21765853
(Z)-4-amino-1,1,1-trifluorobut-3-en-2-one
CID 11116141
4-Pyridone hydrochloride
CID 12219127
(Z)-1-Methylamino-pent-1-en-3-one
CID 23278648
beta-Aminovinyl ketone
CID 55285091

Frequently Asked Questions

What is the IUPAC name of 4-aminobut-3-en-2-one?
The IUPAC name of 4-aminobut-3-en-2-one (CID 4054588) is 4-aminobut-3-en-2-one.
What is the SMILES notation for 4-aminobut-3-en-2-one?
The canonical SMILES for 4-aminobut-3-en-2-one is CC(=O)C=CN.
What is the InChIKey of 4-aminobut-3-en-2-one?
The InChIKey is NGUGWHFIVAQVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO/c1-4(6)2-3-5/h2-3H,5H2,1H3.
What are the key properties of 4-aminobut-3-en-2-one?
4-aminobut-3-en-2-one 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 4-aminobut-3-en-2-one is sourced from PubChem (CID 4054588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).