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

C7H11NO — CID 123831882

IUPAC3-(methyliminomethyl)pent-3-en-2-one
SMILESCC=C(/C=N/C)C(C)=O
InChIInChI=1S/C7H11NO/c1-4-7(5-8-3)6(2)9/h4-5H,1-3H3/b7-4?,8-5+
InChIKeyWPKIQIHPORZDCY-SNRNYVCESA-N
MW125.17 g/mol
LogP1.22
Rot. Bonds2

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

3-(methyliminomethyl)pent-3-en-2-one (PubChem CID 123831882) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3-(methyliminomethyl)pent-3-en-2-one.

Molecular Properties

Compound Name3-(methyliminomethyl)pent-3-en-2-one
PubChem CID123831882
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3-(methyliminomethyl)pent-3-en-2-one
SMILESCC=C(/C=N/C)C(C)=O
InChIInChI=1S/C7H11NO/c1-4-7(5-8-3)6(2)9/h4-5H,1-3H3/b7-4?,8-5+
InChIKeyWPKIQIHPORZDCY-SNRNYVCESA-N
XLogP1.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.22
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

(Z)-4-fluoro-3-methyl-5-methyliminopent-3-en-2-one
CID 123603119
(E)-1-diazo-3-methylpent-3-en-2-one
CID 101766693
(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
CID 143691532
4-methyl-2H-pyridin-3-one
CID 18699033
1-(2,5-Dihydropyridin-3-yl)ethanone
CID 53747169
5-ethyl-2H-pyridin-3-one
CID 57672213
5-methyl-2H-pyridin-3-one
CID 59855778
1-(2H-pyrrol-3-yl)ethanone
CID 60139528
4-Methylpyridine-2,5-dione
CID 73151446
4,5-dimethyl-2H-pyridin-3-one
CID 89166537
(Z)-1-methyliminopent-3-en-2-one
CID 89246696
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290

Frequently Asked Questions

What is the IUPAC name of 3-(methyliminomethyl)pent-3-en-2-one?
The IUPAC name of 3-(methyliminomethyl)pent-3-en-2-one (CID 123831882) is 3-(methyliminomethyl)pent-3-en-2-one.
What is the SMILES notation for 3-(methyliminomethyl)pent-3-en-2-one?
The canonical SMILES for 3-(methyliminomethyl)pent-3-en-2-one is CC=C(/C=N/C)C(C)=O.
What is the InChIKey of 3-(methyliminomethyl)pent-3-en-2-one?
The InChIKey is WPKIQIHPORZDCY-SNRNYVCESA-N. The full InChI is InChI=1S/C7H11NO/c1-4-7(5-8-3)6(2)9/h4-5H,1-3H3/b7-4?,8-5+.
What are the key properties of 3-(methyliminomethyl)pent-3-en-2-one?
3-(methyliminomethyl)pent-3-en-2-one has a molecular weight of 125.17 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methyliminomethyl)pent-3-en-2-one is sourced from PubChem (CID 123831882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).