N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide

C18H15ClN2O2 — CID 2385930

IUPACN-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide
SMILESCC(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)CCl)c1
InChIInChI=1S/C18H15ClN2O2/c1-12(22)13-6-4-7-15(9-13)21-11-14-5-2-3-8-16(14)18(21)20-17(23)10-19/h2-9H,10-11H2,1H3/b20-18+
InChIKeyBOIOQQLTDKMNRQ-CZIZESTLSA-N
MW326.78 g/mol
LogP3.42
Rot. Bonds3

About N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide

N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide (PubChem CID 2385930) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide.

Molecular Properties

Compound NameN-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide
PubChem CID2385930
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC NameN-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide
SMILESCC(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)CCl)c1
InChIInChI=1S/C18H15ClN2O2/c1-12(22)13-6-4-7-15(9-13)21-11-14-5-2-3-8-16(14)18(21)20-17(23)10-19/h2-9H,10-11H2,1H3/b20-18+
InChIKeyBOIOQQLTDKMNRQ-CZIZESTLSA-N
XLogP3.42
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide?
The IUPAC name of N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide (CID 2385930) is N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide.
What is the SMILES notation for N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide?
The canonical SMILES for N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide is CC(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)CCl)c1.
What is the InChIKey of N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide?
The InChIKey is BOIOQQLTDKMNRQ-CZIZESTLSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-12(22)13-6-4-7-15(9-13)21-11-14-5-2-3-8-16(14)18(21)20-17(23)10-19/h2-9H,10-11H2,1H3/b20-18+.
What are the key properties of N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide?
N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide has a molecular weight of 326.78 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide is sourced from PubChem (CID 2385930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).