[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C20H16N4O8 — CID 46666198

IUPAC[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H16N4O8/c1-11(17(26)22-20(29)21-12-6-3-2-4-7-12)32-15(25)10-23-18(27)13-8-5-9-14(24(30)31)16(13)19(23)28/h2-9,11H,10H2,1H3,(H2,21,22,26,29)
InChIKeyMNYOTOYVVLMIOW-UHFFFAOYSA-N
MW440.37 g/mol
LogP1.47
Rot. Bonds6

About [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 46666198) has the molecular formula C20H16N4O8 and a molecular weight of 440.37 g/mol. Its IUPAC name is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID46666198
Molecular FormulaC20H16N4O8
Molecular Weight440.37 g/mol
Exact Mass440.10
IUPAC Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H16N4O8/c1-11(17(26)22-20(29)21-12-6-3-2-4-7-12)32-15(25)10-23-18(27)13-8-5-9-14(24(30)31)16(13)19(23)28/h2-9,11H,10H2,1H3,(H2,21,22,26,29)
InChIKeyMNYOTOYVVLMIOW-UHFFFAOYSA-N
XLogP1.47
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
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

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 55419145
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42973129
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55468328
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587758
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951303
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 124739530
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587805
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796943
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 46666198) is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is CC(OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NC(=O)Nc1ccccc1.
What is the InChIKey of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is MNYOTOYVVLMIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O8/c1-11(17(26)22-20(29)21-12-6-3-2-4-7-12)32-15(25)10-23-18(27)13-8-5-9-14(24(30)31)16(13)19(23)28/h2-9,11H,10H2,1H3,(H2,21,22,26,29).
What are the key properties of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 440.37 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 46666198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).