2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone

C16H14N2O — CID 682597

IUPAC2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone
SMILES[H]/N=C1/c2ccccc2CN1CC(=O)c1ccccc1
InChIInChI=1S/C16H14N2O/c17-16-14-9-5-4-8-13(14)10-18(16)11-15(19)12-6-2-1-3-7-12/h1-9,17H,10-11H2/b17-16-
InChIKeyGMXDICRNXLEYQM-MSUUIHNZSA-N
MW250.30 g/mol
LogP2.71
Rot. Bonds3

About 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone

2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone (PubChem CID 682597) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone
PubChem CID682597
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone
SMILES[H]/N=C1/c2ccccc2CN1CC(=O)c1ccccc1
InChIInChI=1S/C16H14N2O/c17-16-14-9-5-4-8-13(14)10-18(16)11-15(19)12-6-2-1-3-7-12/h1-9,17H,10-11H2/b17-16-
InChIKeyGMXDICRNXLEYQM-MSUUIHNZSA-N
XLogP2.71
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.71
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 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone?
The IUPAC name of 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone (CID 682597) is 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone is [H]/N=C1/c2ccccc2CN1CC(=O)c1ccccc1.
What is the InChIKey of 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone?
The InChIKey is GMXDICRNXLEYQM-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H14N2O/c17-16-14-9-5-4-8-13(14)10-18(16)11-15(19)12-6-2-1-3-7-12/h1-9,17H,10-11H2/b17-16-.
What are the key properties of 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone?
2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone has a molecular weight of 250.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone is sourced from PubChem (CID 682597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).