2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide

C23H21BrN2O — CID 15945082

IUPAC2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1C(C(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H20N2O.BrH/c1-16-11-13-18(14-12-16)22(26)21(17-7-3-2-4-8-17)25-15-19-9-5-6-10-20(19)23(25)24;/h2-14,21,24H,15H2,1H3;1H/b24-23+;
InChIKeyNBKZQXXJULEBBW-XMXXDQCKSA-N
MW421.34 g/mol
LogP5.34
Rot. Bonds4

About 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide

2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide (PubChem CID 15945082) has the molecular formula C23H21BrN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide
PubChem CID15945082
Molecular FormulaC23H21BrN2O
Molecular Weight421.34 g/mol
Exact Mass420.08
IUPAC Name2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1C(C(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H20N2O.BrH/c1-16-11-13-18(14-12-16)22(26)21(17-7-3-2-4-8-17)25-15-19-9-5-6-10-20(19)23(25)24;/h2-14,21,24H,15H2,1H3;1H/b24-23+;
InChIKeyNBKZQXXJULEBBW-XMXXDQCKSA-N
XLogP5.34
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.34
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

2-(1-Iminoisoindolin-2-yl)-1-phenylethanone hydrochloride
CID 12005557
2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone
CID 4131023
Cambridge id 5120580
CID 2828871
2-(1-Imino-1,3-dihydro-isoindol-2-yl)-1-phenyl-ethanone
CID 682597
1-(2,5-dimethylphenyl)-2-(1-imino-1,3-dihydro-2H-isoindol-2-yl)ethanone
CID 1276302
2-(3-imino-1H-isoindol-2-yl)-1-(4-phenylphenyl)ethanone;hydrobromide
CID 44635038
3-amino-2-(2-oxo-2-phenylethyl)-1H-isoindol-2-ium bromide
CID 13156081
2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone bromide
CID 21203605
2-(3-imino-1H-isoindol-2-yl)-1-phenylethanone chloride
CID 21203675
Wqxrjzikxumafa-uhfffaoysa-
CID 4978527
Jkkdlzjjmqwikj-uhfffaoysa-
CID 13285300
Fmcweaqzprkicf-uhfffaoysa-
CID 13356838

Frequently Asked Questions

What is the IUPAC name of 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide?
The IUPAC name of 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide (CID 15945082) is 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide.
What is the SMILES notation for 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide?
The canonical SMILES for 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide is Br.[H]/N=C1\c2ccccc2CN1C(C(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide?
The InChIKey is NBKZQXXJULEBBW-XMXXDQCKSA-N. The full InChI is InChI=1S/C23H20N2O.BrH/c1-16-11-13-18(14-12-16)22(26)21(17-7-3-2-4-8-17)25-15-19-9-5-6-10-20(19)23(25)24;/h2-14,21,24H,15H2,1H3;1H/b24-23+;.
What are the key properties of 2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide?
2-(3-imino-1H-isoindol-2-yl)-1-(4-methylphenyl)-2-phenylethanone;hydrobromide has a molecular weight of 421.34 g/mol, XLogP of 5.34, 4 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-(4-methylphenyl)-2-phenylethanone;hydrobromide is sourced from PubChem (CID 15945082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).