4-methyl-3-(methyliminomethyl)pent-3-en-2-one

C8H13NO — CID 147133695

IUPAC4-methyl-3-(methyliminomethyl)pent-3-en-2-one
SMILESC/N=C/C(C(C)=O)=C(C)C
InChIInChI=1S/C8H13NO/c1-6(2)8(5-9-4)7(3)10/h5H,1-4H3/b9-5+
InChIKeyBQSRMYQCPVYWSJ-WEVVVXLNSA-N
MW139.20 g/mol
LogP1.61
Rot. Bonds2

About 4-methyl-3-(methyliminomethyl)pent-3-en-2-one

4-methyl-3-(methyliminomethyl)pent-3-en-2-one (PubChem CID 147133695) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-methyl-3-(methyliminomethyl)pent-3-en-2-one.

Molecular Properties

Compound Name4-methyl-3-(methyliminomethyl)pent-3-en-2-one
PubChem CID147133695
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-methyl-3-(methyliminomethyl)pent-3-en-2-one
SMILESC/N=C/C(C(C)=O)=C(C)C
InChIInChI=1S/C8H13NO/c1-6(2)8(5-9-4)7(3)10/h5H,1-4H3/b9-5+
InChIKeyBQSRMYQCPVYWSJ-WEVVVXLNSA-N
XLogP1.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Methylamino)methylidene]pentane-2,4-dione
CID 135468272
1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone
CID 123169503
(Z)-4-fluoro-3-methyl-5-methyliminopent-3-en-2-one
CID 123603119
3-Methylaminomethylene-pentane-2,4-dione
CID 135524364
Ckcvjcbjriyydz-uhfffaoysa-
CID 136142389
N-[(Z)-2-acetyl-3-hydroxybut-2-enylidene]acetamide
CID 135477874
3-(Isobutylamino-methylene)-pentane-2,4-dione
CID 135440974
3-Ethylaminomethylene-pentane-2,4-dione
CID 135536180
3-(tert-Butylamino-methylene)-pentane-2,4-dione
CID 135537214
3-(Isopropylamino-methylene)-pentane-2,4-dione
CID 135542859
5-ethyl-2H-pyridin-3-one
CID 57672213
4,5-dimethyl-2H-pyridin-3-one
CID 89166537

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methyliminomethyl)pent-3-en-2-one?
The IUPAC name of 4-methyl-3-(methyliminomethyl)pent-3-en-2-one (CID 147133695) is 4-methyl-3-(methyliminomethyl)pent-3-en-2-one.
What is the SMILES notation for 4-methyl-3-(methyliminomethyl)pent-3-en-2-one?
The canonical SMILES for 4-methyl-3-(methyliminomethyl)pent-3-en-2-one is C/N=C/C(C(C)=O)=C(C)C.
What is the InChIKey of 4-methyl-3-(methyliminomethyl)pent-3-en-2-one?
The InChIKey is BQSRMYQCPVYWSJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)8(5-9-4)7(3)10/h5H,1-4H3/b9-5+.
What are the key properties of 4-methyl-3-(methyliminomethyl)pent-3-en-2-one?
4-methyl-3-(methyliminomethyl)pent-3-en-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methyliminomethyl)pent-3-en-2-one is sourced from PubChem (CID 147133695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).