[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C20H21N3O8 — CID 24980395

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C20H21N3O8/c1-11(18(25)21-15-9-12(23(28)29)7-8-16(15)30-2)31-17(24)10-22-19(26)13-5-3-4-6-14(13)20(22)27/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3,(H,21,25)
InChIKeyXOALVRVLMAOXGX-UHFFFAOYSA-N
MW431.40 g/mol
LogP1.42
Rot. Bonds7

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 24980395) has the molecular formula C20H21N3O8 and a molecular weight of 431.40 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID24980395
Molecular FormulaC20H21N3O8
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C20H21N3O8/c1-11(18(25)21-15-9-12(23(28)29)7-8-16(15)30-2)31-17(24)10-22-19(26)13-5-3-4-6-14(13)20(22)27/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3,(H,21,25)
InChIKeyXOALVRVLMAOXGX-UHFFFAOYSA-N
XLogP1.42
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 24980395) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is XOALVRVLMAOXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8/c1-11(18(25)21-15-9-12(23(28)29)7-8-16(15)30-2)31-17(24)10-22-19(26)13-5-3-4-6-14(13)20(22)27/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3,(H,21,25).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 431.40 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 24980395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).