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

C19H19N3O7 — CID 3914702

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O7/c23-16(20-12-5-7-13(8-6-12)22(27)28)11-29-17(24)9-10-21-18(25)14-3-1-2-4-15(14)19(21)26/h1-2,5-8,14-15H,3-4,9-11H2,(H,20,23)
InChIKeyRJAOONCIKVTNNM-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.42
Rot. Bonds7

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

[2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 3914702) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID3914702
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O7/c23-16(20-12-5-7-13(8-6-12)22(27)28)11-29-17(24)9-10-21-18(25)14-3-1-2-4-15(14)19(21)26/h1-2,5-8,14-15H,3-4,9-11H2,(H,20,23)
InChIKeyRJAOONCIKVTNNM-UHFFFAOYSA-N
XLogP1.42
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 3914702) is [2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is RJAOONCIKVTNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c23-16(20-12-5-7-13(8-6-12)22(27)28)11-29-17(24)9-10-21-18(25)14-3-1-2-4-15(14)19(21)26/h1-2,5-8,14-15H,3-4,9-11H2,(H,20,23).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 401.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 3914702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).