1-(4-methanimidoylphenyl)-2-methylpropan-1-one

C11H13NO — CID 155200840

IUPAC1-(4-methanimidoylphenyl)-2-methylpropan-1-one
SMILES[H]/N=C/c1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C11H13NO/c1-8(2)11(13)10-5-3-9(7-12)4-6-10/h3-8,12H,1-2H3/b12-7+
InChIKeyABOFULKFDWHTQA-KPKJPENVSA-N
MW175.23 g/mol
LogP2.52
Rot. Bonds3

About 1-(4-methanimidoylphenyl)-2-methylpropan-1-one

1-(4-methanimidoylphenyl)-2-methylpropan-1-one (PubChem CID 155200840) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(4-methanimidoylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-methanimidoylphenyl)-2-methylpropan-1-one
PubChem CID155200840
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-(4-methanimidoylphenyl)-2-methylpropan-1-one
SMILES[H]/N=C/c1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C11H13NO/c1-8(2)11(13)10-5-3-9(7-12)4-6-10/h3-8,12H,1-2H3/b12-7+
InChIKeyABOFULKFDWHTQA-KPKJPENVSA-N
XLogP2.52
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methanimidoylphenyl)benzoate
CID 142312095
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665
4-methanimidoyl-N-[2-(methylamino)ethyl]benzamide
CID 144842874
4-methanimidoylphenol
CID 135768597
ethyl 2-(4-methanimidoylphenyl)acetate
CID 86679361
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one
CID 155392861
N-ethyl-1-(4-methanimidoylphenyl)ethenamine
CID 142184056
(2R)-3-imino-2-methyl-1-phenylpropan-1-one
CID 7157390
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875

Frequently Asked Questions

What is the IUPAC name of 1-(4-methanimidoylphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(4-methanimidoylphenyl)-2-methylpropan-1-one (CID 155200840) is 1-(4-methanimidoylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-methanimidoylphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-methanimidoylphenyl)-2-methylpropan-1-one is [H]/N=C/c1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of 1-(4-methanimidoylphenyl)-2-methylpropan-1-one?
The InChIKey is ABOFULKFDWHTQA-KPKJPENVSA-N. The full InChI is InChI=1S/C11H13NO/c1-8(2)11(13)10-5-3-9(7-12)4-6-10/h3-8,12H,1-2H3/b12-7+.
What are the key properties of 1-(4-methanimidoylphenyl)-2-methylpropan-1-one?
1-(4-methanimidoylphenyl)-2-methylpropan-1-one has a molecular weight of 175.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methanimidoylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 155200840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).