3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one

C13H15NO — CID 155106801

IUPAC3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one
SMILESC=C(C)/C(=N\C)C(=O)c1ccccc1C
InChIInChI=1S/C13H15NO/c1-9(2)12(14-4)13(15)11-8-6-5-7-10(11)3/h5-8H,1H2,2-4H3/b14-12+
InChIKeyNKCTUWZPRIQGLX-WYMLVPIESA-N
MW201.27 g/mol
LogP2.82
Rot. Bonds3

About 3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one

3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one (PubChem CID 155106801) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one
PubChem CID155106801
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one
SMILESC=C(C)/C(=N\C)C(=O)c1ccccc1C
InChIInChI=1S/C13H15NO/c1-9(2)12(14-4)13(15)11-8-6-5-7-10(11)3/h5-8H,1H2,2-4H3/b14-12+
InChIKeyNKCTUWZPRIQGLX-WYMLVPIESA-N
XLogP2.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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1-(2-methylphenyl)butane-1,2-dione
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one?
The IUPAC name of 3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one (CID 155106801) is 3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one?
The canonical SMILES for 3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one is C=C(C)/C(=N\C)C(=O)c1ccccc1C.
What is the InChIKey of 3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one?
The InChIKey is NKCTUWZPRIQGLX-WYMLVPIESA-N. The full InChI is InChI=1S/C13H15NO/c1-9(2)12(14-4)13(15)11-8-6-5-7-10(11)3/h5-8H,1H2,2-4H3/b14-12+.
What are the key properties of 3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one?
3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one has a molecular weight of 201.27 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one is sourced from PubChem (CID 155106801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).