2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide

C12H8N6O5 — CID 845890

IUPAC2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nn1cnnc1
InChIInChI=1S/C12H8N6O5/c19-9(15-16-5-13-14-6-16)4-17-11(20)7-2-1-3-8(18(22)23)10(7)12(17)21/h1-3,5-6H,4H2,(H,15,19)
InChIKeyRKZRDMOFMUTKSD-UHFFFAOYSA-N
MW316.23 g/mol
LogP-0.45
Rot. Bonds4

About 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide (PubChem CID 845890) has the molecular formula C12H8N6O5 and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
PubChem CID845890
Molecular FormulaC12H8N6O5
Molecular Weight316.23 g/mol
Exact Mass316.06
IUPAC Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nn1cnnc1
InChIInChI=1S/C12H8N6O5/c19-9(15-16-5-13-14-6-16)4-17-11(20)7-2-1-3-8(18(22)23)10(7)12(17)21/h1-3,5-6H,4H2,(H,15,19)
InChIKeyRKZRDMOFMUTKSD-UHFFFAOYSA-N
XLogP-0.45
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 5-0.45
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

N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
2-(1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 830814
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 2666576
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide (CID 845890) is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nn1cnnc1.
What is the InChIKey of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide?
The InChIKey is RKZRDMOFMUTKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O5/c19-9(15-16-5-13-14-6-16)4-17-11(20)7-2-1-3-8(18(22)23)10(7)12(17)21/h1-3,5-6H,4H2,(H,15,19).
What are the key properties of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide?
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide has a molecular weight of 316.23 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 845890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).