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

C16H15ClN2O — CID 12005557

IUPAC2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride
SMILESCl.[H]/N=C1/c2ccccc2CN1CC(=O)c1ccccc1
InChIInChI=1S/C16H14N2O.ClH/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;1H/b17-16-;
InChIKeyCGBUJRHNLNFQMY-XYJRJTJESA-N
MW286.76 g/mol
LogP3.13
Rot. Bonds3

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

2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride (PubChem CID 12005557) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride.

Molecular Properties

Compound Name2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride
PubChem CID12005557
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride
SMILESCl.[H]/N=C1/c2ccccc2CN1CC(=O)c1ccccc1
InChIInChI=1S/C16H14N2O.ClH/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;1H/b17-16-;
InChIKeyCGBUJRHNLNFQMY-XYJRJTJESA-N
XLogP3.13
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.13
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;hydrochloride?
The IUPAC name of 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride (CID 12005557) is 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride.
What is the SMILES notation for 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride?
The canonical SMILES for 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride is Cl.[H]/N=C1/c2ccccc2CN1CC(=O)c1ccccc1.
What is the InChIKey of 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride?
The InChIKey is CGBUJRHNLNFQMY-XYJRJTJESA-N. The full InChI is InChI=1S/C16H14N2O.ClH/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;1H/b17-16-;.
What are the key properties of 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride?
2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 3.13, 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;hydrochloride is sourced from PubChem (CID 12005557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).