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

C12H9N3O6 — CID 130441943

IUPACN-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(=O)NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C12H9N3O6/c1-6(16)13-9(17)5-14-11(18)7-3-2-4-8(15(20)21)10(7)12(14)19/h2-4H,5H2,1H3,(H,13,16,17)
InChIKeyHQTUMFREQHZGKX-UHFFFAOYSA-N
MW291.22 g/mol
LogP-0.15
Rot. Bonds3

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

N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 130441943) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID130441943
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC NameN-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(=O)NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C12H9N3O6/c1-6(16)13-9(17)5-14-11(18)7-3-2-4-8(15(20)21)10(7)12(14)19/h2-4H,5H2,1H3,(H,13,16,17)
InChIKeyHQTUMFREQHZGKX-UHFFFAOYSA-N
XLogP-0.15
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46823895
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 130441943) is N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is CC(=O)NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is HQTUMFREQHZGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6/c1-6(16)13-9(17)5-14-11(18)7-3-2-4-8(15(20)21)10(7)12(14)19/h2-4H,5H2,1H3,(H,13,16,17).
What are the key properties of N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 291.22 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 130441943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).