1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone

C16H14N2O — CID 4101508

IUPAC1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H14N2O/c1-11(19)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)17/h2-9,17H,10H2,1H3/b17-16+
InChIKeyFTPNYCSRDTUAEF-WUKNDPDISA-N
MW250.30 g/mol
LogP3.23
Rot. Bonds2

About 1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone

1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone (PubChem CID 4101508) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone
PubChem CID4101508
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H14N2O/c1-11(19)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)17/h2-9,17H,10H2,1H3/b17-16+
InChIKeyFTPNYCSRDTUAEF-WUKNDPDISA-N
XLogP3.23
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.23
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

N-(2-(3-acetylphenyl)-2,3-dihydro-1H-isoindol-1-ylidene)-2-chloroacetamide
CID 2385930
1-[4-(1,3-Dihydro-isoindol-2-yl)-phenyl]-ethanone
CID 839241
1-[4-[[3-(4-Acetylphenyl)iminoisoindol-1-yl]amino]phenyl]ethanone
CID 2303037
4-(4-Methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide;hydrochloride
CID 53392693
1-(3-(1-imino-2,3-dihydro-1H-isoindol-2-yl)phenyl)ethan-1-one
CID 909799
4-(4-Methyl-1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)benzenecarboximidamide
CID 46840166
(1E)-1-[2-(4-acetylphenyl)-3H-isoindol-1-ylidene]-3-phenylurea
CID 9660790
2-(4-Acetylphenyl)isoindolin-1-one
CID 910849
3-Imino-2-(p-tolyl)benzo[g]isoquinoline-5,10-dione
CID 155925511
1H-Isoindol-1-one, 2,3-dihydro-3-imino-2-phenyl-
CID 520688
3-(4-Methylphenyl)iminoisoindol-1-one
CID 135932532
2-(1-Imino-1,3-dihydro-isoindol-2-yl)-1-phenyl-ethanone
CID 682597

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone (CID 4101508) is 1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone is [H]/N=C1\c2ccccc2CN1c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone?
The InChIKey is FTPNYCSRDTUAEF-WUKNDPDISA-N. The full InChI is InChI=1S/C16H14N2O/c1-11(19)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)17/h2-9,17H,10H2,1H3/b17-16+.
What are the key properties of 1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone?
1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone has a molecular weight of 250.30 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone is sourced from PubChem (CID 4101508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).