[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C19H19N3O8 — CID 25412159

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O8/c1-29-11-6-7-14(15(8-11)22(27)28)20-16(23)10-30-17(24)9-21-18(25)12-4-2-3-5-13(12)19(21)26/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,20,23)/t12-,13+
InChIKeyFYCVBUQHXKODIT-BETUJISGSA-N
MW417.37 g/mol
LogP1.04
Rot. Bonds7

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 25412159) has the molecular formula C19H19N3O8 and a molecular weight of 417.37 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID25412159
Molecular FormulaC19H19N3O8
Molecular Weight417.37 g/mol
Exact Mass417.12
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O8/c1-29-11-6-7-14(15(8-11)22(27)28)20-16(23)10-30-17(24)9-21-18(25)12-4-2-3-5-13(12)19(21)26/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,20,23)/t12-,13+
InChIKeyFYCVBUQHXKODIT-BETUJISGSA-N
XLogP1.04
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4026704
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671882
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794450
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3961453
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2535479
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 1338609
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175667
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363
2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4857034
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46793958
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40842332

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 25412159) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is FYCVBUQHXKODIT-BETUJISGSA-N. The full InChI is InChI=1S/C19H19N3O8/c1-29-11-6-7-14(15(8-11)22(27)28)20-16(23)10-30-17(24)9-21-18(25)12-4-2-3-5-13(12)19(21)26/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,20,23)/t12-,13+.
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 417.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 25412159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).