2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone

C18H19N2O+ — CID 4978527

IUPAC2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(=O)C[N+]2=C(N)c3ccccc3C2)c1
InChIInChI=1S/C18H18N2O/c1-12-7-8-13(2)16(9-12)17(21)11-20-10-14-5-3-4-6-15(14)18(20)19/h3-9,19H,10-11H2,1-2H3/p+1
InChIKeyWQXRJZIKXUMAFA-UHFFFAOYSA-O
MW279.36 g/mol
LogP2.42
Rot. Bonds3

About 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone

2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone (PubChem CID 4978527) has the molecular formula C18H19N2O+ and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone
PubChem CID4978527
Molecular FormulaC18H19N2O+
Molecular Weight279.36 g/mol
Exact Mass279.15
IUPAC Name2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(=O)C[N+]2=C(N)c3ccccc3C2)c1
InChIInChI=1S/C18H18N2O/c1-12-7-8-13(2)16(9-12)17(21)11-20-10-14-5-3-4-6-15(14)18(20)19/h3-9,19H,10-11H2,1-2H3/p+1
InChIKeyWQXRJZIKXUMAFA-UHFFFAOYSA-O
XLogP2.42
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dihydroisoindol-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 62206452
1-(2,5-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717665
2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine
CID 18830101
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
bis[2-(2-amino-5-methylphenyl)phenyl]methanone
CID 139990315
1-(2,5-dimethylphenyl)-2-(2-fluorophenyl)ethanone
CID 43337245
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725684
2,5-dimethyl-N-phenylmethoxybenzamide
CID 9227271
2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
CID 61328943
3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid
CID 59648740
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891
(2,5-dimethylphenyl)-naphthalen-1-ylmethanone
CID 43337274

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone (CID 4978527) is 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(C(=O)C[N+]2=C(N)c3ccccc3C2)c1.
What is the InChIKey of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone?
The InChIKey is WQXRJZIKXUMAFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O/c1-12-7-8-13(2)16(9-12)17(21)11-20-10-14-5-3-4-6-15(14)18(20)19/h3-9,19H,10-11H2,1-2H3/p+1.
What are the key properties of 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone?
2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone has a molecular weight of 279.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1H-isoindol-2-ium-2-yl)-1-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 4978527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).