4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione

C16H13F4N3O7 — CID 87750699

IUPAC4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione
SMILESCOCCN1C(=O)CCC(N2C(=O)C3=C(F)C(F)=C(F)C(F)([N+](=O)[O-])C3C2=O)C1=O
InChIInChI=1S/C16H13F4N3O7/c1-30-5-4-21-7(24)3-2-6(13(21)25)22-14(26)8-9(15(22)27)16(20,23(28)29)12(19)11(18)10(8)17/h6,9H,2-5H2,1H3
InChIKeyNGPXDXLYNJXNPL-UHFFFAOYSA-N
MW435.29 g/mol
LogP0.47
Rot. Bonds5

About 4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione

4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione (PubChem CID 87750699) has the molecular formula C16H13F4N3O7 and a molecular weight of 435.29 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione
PubChem CID87750699
Molecular FormulaC16H13F4N3O7
Molecular Weight435.29 g/mol
Exact Mass435.07
IUPAC Name4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione
SMILESCOCCN1C(=O)CCC(N2C(=O)C3=C(F)C(F)=C(F)C(F)([N+](=O)[O-])C3C2=O)C1=O
InChIInChI=1S/C16H13F4N3O7/c1-30-5-4-21-7(24)3-2-6(13(21)25)22-14(26)8-9(15(22)27)16(20,23(28)29)12(19)11(18)10(8)17/h6,9H,2-5H2,1H3
InChIKeyNGPXDXLYNJXNPL-UHFFFAOYSA-N
XLogP0.47
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione (CID 87750699) is 4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione is COCCN1C(=O)CCC(N2C(=O)C3=C(F)C(F)=C(F)C(F)([N+](=O)[O-])C3C2=O)C1=O.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione?
The InChIKey is NGPXDXLYNJXNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O7/c1-30-5-4-21-7(24)3-2-6(13(21)25)22-14(26)8-9(15(22)27)16(20,23(28)29)12(19)11(18)10(8)17/h6,9H,2-5H2,1H3.
What are the key properties of 4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione?
4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione has a molecular weight of 435.29 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-[1-(2-methoxyethyl)-2,6-dioxopiperidin-3-yl]-4-nitro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 87750699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).