1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone

C16H13ClN2O — CID 747960

IUPAC1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2ccccc2CN1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O/c17-13-7-5-11(6-8-13)15(20)10-19-9-12-3-1-2-4-14(12)16(19)18/h1-8,18H,9-10H2/b18-16-
InChIKeyNNOFMCUKNXPQSG-VLGSPTGOSA-N
MW284.75 g/mol
LogP3.36
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone

1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 747960) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone
PubChem CID747960
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2ccccc2CN1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O/c17-13-7-5-11(6-8-13)15(20)10-19-9-12-3-1-2-4-14(12)16(19)18/h1-8,18H,9-10H2/b18-16-
InChIKeyNNOFMCUKNXPQSG-VLGSPTGOSA-N
XLogP3.36
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.36
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-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone (CID 747960) is 1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2ccccc2CN1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone?
The InChIKey is NNOFMCUKNXPQSG-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H13ClN2O/c17-13-7-5-11(6-8-13)15(20)10-19-9-12-3-1-2-4-14(12)16(19)18/h1-8,18H,9-10H2/b18-16-.
What are the key properties of 1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone?
1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 284.75 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 747960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).