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

C19H19N3O8 — CID 4840356

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=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)
InChIKeyFYCVBUQHXKODIT-UHFFFAOYSA-N
MW417.37 g/mol
LogP1.04
Rot. Bonds7

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 4840356) 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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID4840356
Molecular FormulaC19H19N3O8
Molecular Weight417.37 g/mol
Exact Mass417.12
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=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)
InChIKeyFYCVBUQHXKODIT-UHFFFAOYSA-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-Ethoxy-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 3273284
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] propanoate
CID 5046782
[1-(2-Methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 24980395
[2-[(3,4-Diethoxyphenyl)amino]-2-oxidanylidene-ethyl] 3-[1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 25162354
N~1~-(4-Methoxy-2-nitrophenyl)-4-oxo-4-(1-pyrrolidinyl)butanamide
CID 6456706
N~1~-(4-Methoxy-2-nitrophenyl)-4-morpholino-4-oxobutanamide
CID 6456709
2-(4-Ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2888782
2-[4-(2-Methoxy-acetylamino)-piperidin-1-yl]-N-(4-methoxy-2-nitro-phenyl)-acetamide
CID 3220834
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 3960547
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 5115491
4-((4-Ethoxy-2-nitrophenyl)amino)-2-(isopentylamino)-4-oxobutanoic acid
CID 18581135
Ethyl [(4-methoxy-2-nitrophenyl)amino](oxo)acetate
CID 2880788

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 4840356) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is COc1ccc(NC(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is FYCVBUQHXKODIT-UHFFFAOYSA-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).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4840356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).