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

C16H14ClN2O- — CID 21203675

IUPAC2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride
SMILES[Cl-].[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/p-1/b17-16-;
InChIKeyCGBUJRHNLNFQMY-XYJRJTJESA-M
MW285.75 g/mol
LogP-0.29
Rot. Bonds3

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

2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride (PubChem CID 21203675) has the molecular formula C16H14ClN2O- and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride.

Molecular Properties

Compound Name2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride
PubChem CID21203675
Molecular FormulaC16H14ClN2O-
Molecular Weight285.75 g/mol
Exact Mass285.08
IUPAC Name2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride
SMILES[Cl-].[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/p-1/b17-16-;
InChIKeyCGBUJRHNLNFQMY-XYJRJTJESA-M
XLogP-0.29
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 5-0.29
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 chloride?
The IUPAC name of 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride (CID 21203675) is 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride.
What is the SMILES notation for 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride?
The canonical SMILES for 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride is [Cl-].[H]/N=C1/c2ccccc2CN1CC(=O)c1ccccc1.
What is the InChIKey of 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride?
The InChIKey is CGBUJRHNLNFQMY-XYJRJTJESA-M. 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/p-1/b17-16-;.
What are the key properties of 2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride?
2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride has a molecular weight of 285.75 g/mol, XLogP of -0.29, 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 chloride is sourced from PubChem (CID 21203675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).