2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione

C17H14N2O2 — CID 102591338

IUPAC2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione
SMILESCc1ccc([C@H]2CN2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14N2O2/c1-11-6-8-12(9-7-11)15-10-18(15)19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3/t15-,18?/m1/s1
InChIKeyNUWRRHJYLKXBST-NNJIEVJOSA-N
MW278.31 g/mol
LogP2.56
Rot. Bonds2

About 2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione

2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione (PubChem CID 102591338) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione
PubChem CID102591338
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione
SMILESCc1ccc([C@H]2CN2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14N2O2/c1-11-6-8-12(9-7-11)15-10-18(15)19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3/t15-,18?/m1/s1
InChIKeyNUWRRHJYLKXBST-NNJIEVJOSA-N
XLogP2.56
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione
CID 13275798
ethane;2-[[2-(4-methylphenyl)cyclopropyl]methyl]isoindole-1,3-dione
CID 142479304
2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one
CID 155320758
4-(4-methylphenyl)-4H-phthalazin-1-one
CID 46784026
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
(2S)-2,3-bis(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 805625
2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 57326435
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 4677085
4-(4-methylphenyl)-3,4,6,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-one
CID 11832713
4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one
CID 102265160
2-morpholin-4-ylisoindole-1,3-dione
CID 57312191

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione (CID 102591338) is 2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione is Cc1ccc([C@H]2CN2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione?
The InChIKey is NUWRRHJYLKXBST-NNJIEVJOSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-11-6-8-12(9-7-11)15-10-18(15)19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3/t15-,18?/m1/s1.
What are the key properties of 2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione?
2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione has a molecular weight of 278.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-methylphenyl)aziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 102591338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).