(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C12H9N3O7 — CID 3364933

IUPAC(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESNC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C12H9N3O7/c13-8(16)5-22-9(17)4-14-11(18)6-2-1-3-7(15(20)21)10(6)12(14)19/h1-3H,4-5H2,(H2,13,16)
InChIKeyWOZHWBMLKUEARS-UHFFFAOYSA-N
MW307.22 g/mol
LogP-0.78
Rot. Bonds5

About (2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 3364933) has the molecular formula C12H9N3O7 and a molecular weight of 307.22 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID3364933
Molecular FormulaC12H9N3O7
Molecular Weight307.22 g/mol
Exact Mass307.04
IUPAC Name(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESNC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C12H9N3O7/c13-8(16)5-22-9(17)4-14-11(18)6-2-1-3-7(15(20)21)10(6)12(14)19/h1-3H,4-5H2,(H2,13,16)
InChIKeyWOZHWBMLKUEARS-UHFFFAOYSA-N
XLogP-0.78
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183677
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3910768
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2488540
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183616
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8572651
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 5033322
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 3364933) is (2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is WOZHWBMLKUEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O7/c13-8(16)5-22-9(17)4-14-11(18)6-2-1-3-7(15(20)21)10(6)12(14)19/h1-3H,4-5H2,(H2,13,16).
What are the key properties of (2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 307.22 g/mol, XLogP of -0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 3364933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).