3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H18N6O5 — CID 177240950

IUPAC3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N6O5/c1-12-20(24-25-27(12)15-3-2-4-16(10-15)28(32)33)13-5-6-17-14(9-13)11-26(22(17)31)18-7-8-19(29)23-21(18)30/h2-6,9-10,18H,7-8,11H2,1H3,(H,23,29,30)
InChIKeyXJBYZAZKVXHYTL-UHFFFAOYSA-N
MW446.42 g/mol
LogP1.91
Rot. Bonds4

About 3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177240950) has the molecular formula C22H18N6O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is 3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177240950
Molecular FormulaC22H18N6O5
Molecular Weight446.42 g/mol
Exact Mass446.13
IUPAC Name3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N6O5/c1-12-20(24-25-27(12)15-3-2-4-16(10-15)28(32)33)13-5-6-17-14(9-13)11-26(22(17)31)18-7-8-19(29)23-21(18)30/h2-6,9-10,18H,7-8,11H2,1H3,(H,23,29,30)
InChIKeyXJBYZAZKVXHYTL-UHFFFAOYSA-N
XLogP1.91
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241479
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
2-cyclopropyl-5-(5-methyl-1-phenyltriazol-4-yl)-3H-isoindol-1-one
CID 23158371
3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577675
3-[6-(6-amino-3-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077033
3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241040
3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile
CID 166173907
3-[6-(1-methylindazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241260
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077066
3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241091

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177240950) is 3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XJBYZAZKVXHYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O5/c1-12-20(24-25-27(12)15-3-2-4-16(10-15)28(32)33)13-5-6-17-14(9-13)11-26(22(17)31)18-7-8-19(29)23-21(18)30/h2-6,9-10,18H,7-8,11H2,1H3,(H,23,29,30).
What are the key properties of 3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 446.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177240950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).