[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C19H15N3O8 — CID 32683930

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCN1C(=O)c2ccc(NC(=O)COC(=O)COc3ccccc3[N+](=O)[O-])cc2C1=O
InChIInChI=1S/C19H15N3O8/c1-21-18(25)12-7-6-11(8-13(12)19(21)26)20-16(23)9-30-17(24)10-29-15-5-3-2-4-14(15)22(27)28/h2-8H,9-10H2,1H3,(H,20,23)
InChIKeyMTNKEVPHCNUSAE-UHFFFAOYSA-N
MW413.34 g/mol
LogP1.38
Rot. Bonds7

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 32683930) has the molecular formula C19H15N3O8 and a molecular weight of 413.34 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID32683930
Molecular FormulaC19H15N3O8
Molecular Weight413.34 g/mol
Exact Mass413.09
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCN1C(=O)c2ccc(NC(=O)COC(=O)COc3ccccc3[N+](=O)[O-])cc2C1=O
InChIInChI=1S/C19H15N3O8/c1-21-18(25)12-7-6-11(8-13(12)19(21)26)20-16(23)9-30-17(24)10-29-15-5-3-2-4-14(15)22(27)28/h2-8H,9-10H2,1H3,(H,20,23)
InChIKeyMTNKEVPHCNUSAE-UHFFFAOYSA-N
XLogP1.38
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
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

[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7789063
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate
CID 7696267
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
N-(3,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500616
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2-(2-nitrophenoxy)acetamide
CID 51065308
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626465
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 32683930) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is CN1C(=O)c2ccc(NC(=O)COC(=O)COc3ccccc3[N+](=O)[O-])cc2C1=O.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is MTNKEVPHCNUSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O8/c1-21-18(25)12-7-6-11(8-13(12)19(21)26)20-16(23)9-30-17(24)10-29-15-5-3-2-4-14(15)22(27)28/h2-8H,9-10H2,1H3,(H,20,23).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 413.34 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 32683930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).