1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone

C18H18N2O — CID 1276302

IUPAC1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2ccccc2CN1CC(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H18N2O/c1-12-7-8-13(2)16(9-12)17(21)11-20-10-14-5-3-4-6-15(14)18(20)19/h3-9,19H,10-11H2,1-2H3/b19-18-
InChIKeyWQXRJZIKXUMAFA-HNENSFHCSA-N
MW278.36 g/mol
LogP3.33
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone

1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 1276302) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone
PubChem CID1276302
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2ccccc2CN1CC(=O)c1cc(C)ccc1C
InChIInChI=1S/C18H18N2O/c1-12-7-8-13(2)16(9-12)17(21)11-20-10-14-5-3-4-6-15(14)18(20)19/h3-9,19H,10-11H2,1-2H3/b19-18-
InChIKeyWQXRJZIKXUMAFA-HNENSFHCSA-N
XLogP3.33
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone (CID 1276302) is 1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2ccccc2CN1CC(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone?
The InChIKey is WQXRJZIKXUMAFA-HNENSFHCSA-N. The full InChI is InChI=1S/C18H18N2O/c1-12-7-8-13(2)16(9-12)17(21)11-20-10-14-5-3-4-6-15(14)18(20)19/h3-9,19H,10-11H2,1-2H3/b19-18-.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone?
1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 278.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 1276302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).