[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C19H15N3O7 — CID 2563350

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCN(C(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1
InChIInChI=1S/C19H15N3O7/c1-20(12-6-3-2-4-7-12)15(23)11-29-16(24)10-21-18(25)13-8-5-9-14(22(27)28)17(13)19(21)26/h2-9H,10-11H2,1H3
InChIKeyDHEFXHRNCFFCFY-UHFFFAOYSA-N
MW397.34 g/mol
LogP1.40
Rot. Bonds6

About [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2563350) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID2563350
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCN(C(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1
InChIInChI=1S/C19H15N3O7/c1-20(12-6-3-2-4-7-12)15(23)11-29-16(24)10-21-18(25)13-8-5-9-14(22(27)28)17(13)19(21)26/h2-9H,10-11H2,1H3
InChIKeyDHEFXHRNCFFCFY-UHFFFAOYSA-N
XLogP1.40
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 2563350) is [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is CN(C(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is DHEFXHRNCFFCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7/c1-20(12-6-3-2-4-7-12)15(23)11-29-16(24)10-21-18(25)13-8-5-9-14(22(27)28)17(13)19(21)26/h2-9H,10-11H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 397.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2563350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).