3-methyl-4-(methylideneamino)but-3-en-2-one

C6H9NO — CID 123257729

IUPAC3-methyl-4-(methylideneamino)but-3-en-2-one
SMILESC=NC=C(C)C(C)=O
InChIInChI=1S/C6H9NO/c1-5(4-7-3)6(2)8/h4H,3H2,1-2H3
InChIKeyLFXKZMQHYBZHFS-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.18
Rot. Bonds2

About 3-methyl-4-(methylideneamino)but-3-en-2-one

3-methyl-4-(methylideneamino)but-3-en-2-one (PubChem CID 123257729) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-methyl-4-(methylideneamino)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-(methylideneamino)but-3-en-2-one
PubChem CID123257729
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-methyl-4-(methylideneamino)but-3-en-2-one
SMILESC=NC=C(C)C(C)=O
InChIInChI=1S/C6H9NO/c1-5(4-7-3)6(2)8/h4H,3H2,1-2H3
InChIKeyLFXKZMQHYBZHFS-UHFFFAOYSA-N
XLogP1.18
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.18
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

(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one
CID 118428989
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
[(E)-1,2-bis(methylideneamino)ethenyl] acetate
CID 143985283
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
(Z)-N-methyl-1-(methylideneamino)prop-1-en-2-amine
CID 142103381
sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 167577221
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
CID 143344295
S-[(Z)-1-(methylideneamino)prop-1-en-2-yl]thiohydroxylamine
CID 89298015
N-[(1Z,3E)-2-methylpenta-1,3-dienyl]methanimine
CID 89119181
(Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one
CID 91072181
(E)-5-methylhept-4-ene-2,3,6-trione
CID 6450443
acetic acid;N-methylidenehydroxylamine
CID 22247177

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(methylideneamino)but-3-en-2-one?
The IUPAC name of 3-methyl-4-(methylideneamino)but-3-en-2-one (CID 123257729) is 3-methyl-4-(methylideneamino)but-3-en-2-one.
What is the SMILES notation for 3-methyl-4-(methylideneamino)but-3-en-2-one?
The canonical SMILES for 3-methyl-4-(methylideneamino)but-3-en-2-one is C=NC=C(C)C(C)=O.
What is the InChIKey of 3-methyl-4-(methylideneamino)but-3-en-2-one?
The InChIKey is LFXKZMQHYBZHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(4-7-3)6(2)8/h4H,3H2,1-2H3.
What are the key properties of 3-methyl-4-(methylideneamino)but-3-en-2-one?
3-methyl-4-(methylideneamino)but-3-en-2-one has a molecular weight of 111.14 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(methylideneamino)but-3-en-2-one is sourced from PubChem (CID 123257729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).