2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide

C18H14N4O6 — CID 55504954

IUPAC2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide
SMILESNC(=O)C(NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1
InChIInChI=1S/C18H14N4O6/c19-16(24)15(10-5-2-1-3-6-10)20-13(23)9-21-17(25)11-7-4-8-12(22(27)28)14(11)18(21)26/h1-8,15H,9H2,(H2,19,24)(H,20,23)
InChIKeyKRJMHMVSYIXPQJ-UHFFFAOYSA-N
MW382.33 g/mol
LogP0.53
Rot. Bonds6

About 2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide

2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide (PubChem CID 55504954) has the molecular formula C18H14N4O6 and a molecular weight of 382.33 g/mol. Its IUPAC name is 2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide
PubChem CID55504954
Molecular FormulaC18H14N4O6
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC Name2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide
SMILESNC(=O)C(NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1
InChIInChI=1S/C18H14N4O6/c19-16(24)15(10-5-2-1-3-6-10)20-13(23)9-21-17(25)11-7-4-8-12(22(27)28)14(11)18(21)26/h1-8,15H,9H2,(H2,19,24)(H,20,23)
InChIKeyKRJMHMVSYIXPQJ-UHFFFAOYSA-N
XLogP0.53
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
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-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
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
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522508
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide?
The IUPAC name of 2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide (CID 55504954) is 2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide.
What is the SMILES notation for 2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide?
The canonical SMILES for 2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide is NC(=O)C(NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1.
What is the InChIKey of 2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide?
The InChIKey is KRJMHMVSYIXPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O6/c19-16(24)15(10-5-2-1-3-6-10)20-13(23)9-21-17(25)11-7-4-8-12(22(27)28)14(11)18(21)26/h1-8,15H,9H2,(H2,19,24)(H,20,23).
What are the key properties of 2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide?
2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide has a molecular weight of 382.33 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 55504954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).