1-(prop-2-enylamino)but-3-en-2-one

C7H11NO — CID 116589755

IUPAC1-(prop-2-enylamino)but-3-en-2-one
SMILESC=CCNCC(=O)C=C
InChIInChI=1S/C7H11NO/c1-3-5-8-6-7(9)4-2/h3-4,8H,1-2,5-6H2
InChIKeySUUGDOVIASOYRX-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.52
Rot. Bonds5

About 1-(prop-2-enylamino)but-3-en-2-one

1-(prop-2-enylamino)but-3-en-2-one (PubChem CID 116589755) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-(prop-2-enylamino)but-3-en-2-one.

Molecular Properties

Compound Name1-(prop-2-enylamino)but-3-en-2-one
PubChem CID116589755
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1-(prop-2-enylamino)but-3-en-2-one
SMILESC=CCNCC(=O)C=C
InChIInChI=1S/C7H11NO/c1-3-5-8-6-7(9)4-2/h3-4,8H,1-2,5-6H2
InChIKeySUUGDOVIASOYRX-UHFFFAOYSA-N
XLogP0.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enylamino)but-3-en-2-one?
The IUPAC name of 1-(prop-2-enylamino)but-3-en-2-one (CID 116589755) is 1-(prop-2-enylamino)but-3-en-2-one.
What is the SMILES notation for 1-(prop-2-enylamino)but-3-en-2-one?
The canonical SMILES for 1-(prop-2-enylamino)but-3-en-2-one is C=CCNCC(=O)C=C.
What is the InChIKey of 1-(prop-2-enylamino)but-3-en-2-one?
The InChIKey is SUUGDOVIASOYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-5-8-6-7(9)4-2/h3-4,8H,1-2,5-6H2.
What are the key properties of 1-(prop-2-enylamino)but-3-en-2-one?
1-(prop-2-enylamino)but-3-en-2-one has a molecular weight of 125.17 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylamino)but-3-en-2-one is sourced from PubChem (CID 116589755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).