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

C8H13NO — CID 116589756

IUPAC3-methyl-1-(prop-2-enylamino)but-3-en-2-one
SMILESC=CCNCC(=O)C(=C)C
InChIInChI=1S/C8H13NO/c1-4-5-9-6-8(10)7(2)3/h4,9H,1-2,5-6H2,3H3
InChIKeyTWRXHPYHVGMGHB-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.91
Rot. Bonds5

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

3-methyl-1-(prop-2-enylamino)but-3-en-2-one (PubChem CID 116589756) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-methyl-1-(prop-2-enylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(prop-2-enylamino)but-3-en-2-one
PubChem CID116589756
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-methyl-1-(prop-2-enylamino)but-3-en-2-one
SMILESC=CCNCC(=O)C(=C)C
InChIInChI=1S/C8H13NO/c1-4-5-9-6-8(10)7(2)3/h4,9H,1-2,5-6H2,3H3
InChIKeyTWRXHPYHVGMGHB-UHFFFAOYSA-N
XLogP0.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.91
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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Related Compounds

1-[(1-Fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one
CID 155037248
Acryloylmethyl allyl-amine
CID 116589755
3-Methyl-1-(propylamino)but-3-en-2-one
CID 54363141
1-(Butylamino)but-3-en-2-one
CID 91542397
1-(Tert-butylamino)but-3-en-2-one
CID 101107639
3-Methyl-1-(methylamino)but-3-en-2-one
CID 116553742
3-Methyl-1-(prop-2-enylamino)butan-2-one
CID 116589649
1-(Butylamino)-3-methylbut-3-en-2-one
CID 123346111
1-[3-(Dimethylamino)propylamino]-3-methylbut-3-en-2-one
CID 139406185
2-methyl-N-(2-oxobut-3-enyl)prop-2-enamide
CID 139914807
1-(2-Aminoethylamino)-3-methylbut-3-en-2-one
CID 153700856
1-(3-Aminopropylamino)-3-methylbut-3-en-2-one
CID 153700858

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(prop-2-enylamino)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(prop-2-enylamino)but-3-en-2-one (CID 116589756) is 3-methyl-1-(prop-2-enylamino)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(prop-2-enylamino)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(prop-2-enylamino)but-3-en-2-one is C=CCNCC(=O)C(=C)C.
What is the InChIKey of 3-methyl-1-(prop-2-enylamino)but-3-en-2-one?
The InChIKey is TWRXHPYHVGMGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-5-9-6-8(10)7(2)3/h4,9H,1-2,5-6H2,3H3.
What are the key properties of 3-methyl-1-(prop-2-enylamino)but-3-en-2-one?
3-methyl-1-(prop-2-enylamino)but-3-en-2-one has a molecular weight of 139.20 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(prop-2-enylamino)but-3-en-2-one is sourced from PubChem (CID 116589756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).