3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one

C9H15NO — CID 123247186

IUPAC3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one
SMILESC=C(C(C)=O)N(C)C(C)=CC
InChIInChI=1S/C9H15NO/c1-6-7(2)10(5)8(3)9(4)11/h6H,3H2,1-2,4-5H3
InChIKeyQTVNPVWBXYPZGG-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.94
Rot. Bonds3

About 3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one

3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one (PubChem CID 123247186) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one.

Molecular Properties

Compound Name3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one
PubChem CID123247186
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one
SMILESC=C(C(C)=O)N(C)C(C)=CC
InChIInChI=1S/C9H15NO/c1-6-7(2)10(5)8(3)9(4)11/h6H,3H2,1-2,4-5H3
InChIKeyQTVNPVWBXYPZGG-UHFFFAOYSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 123872311
N-but-2-en-2-yl-N,2,2-trimethylbutanamide
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N,N-dimethylprop-1-en-2-amine;propan-2-one;prop-1-ene
CID 162280666
N-methyl-N-(3-methylidenepenta-1,4-dien-2-yl)acetamide
CID 142965256
N,2-dimethyl-N-(3-methylbuta-1,3-dien-2-yl)prop-2-enamide
CID 171556430
N-acetyl-N-but-2-en-2-ylacetamide
CID 54446052
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide
CID 143409642
(Z)-2-methyl-4-methylidene-5-oxohex-2-enethial
CID 156716767
but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
CID 160787956
N-ethenyl-N-methyl-2-methylidene-3-oxobutanamide
CID 155723594
N-[(3Z)-3-hydrazinylidenebut-1-en-2-yl]-N-methylacetamide
CID 170027093

Frequently Asked Questions

What is the IUPAC name of 3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one?
The IUPAC name of 3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one (CID 123247186) is 3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one.
What is the SMILES notation for 3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one?
The canonical SMILES for 3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one is C=C(C(C)=O)N(C)C(C)=CC.
What is the InChIKey of 3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one?
The InChIKey is QTVNPVWBXYPZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-6-7(2)10(5)8(3)9(4)11/h6H,3H2,1-2,4-5H3.
What are the key properties of 3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one?
3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[but-2-en-2-yl(methyl)amino]but-3-en-2-one is sourced from PubChem (CID 123247186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).