2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione

C17H11FN6O4 — CID 9024457

IUPAC2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnn(-c2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C17H11FN6O4/c18-10-5-6-13(14(9-10)24(27)28)23-20-15(19-21-23)7-8-22-16(25)11-3-1-2-4-12(11)17(22)26/h1-6,9H,7-8H2
InChIKeyBTXRLDBQYFNDHD-UHFFFAOYSA-N
MW382.31 g/mol
LogP1.55
Rot. Bonds5

About 2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione

2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 9024457) has the molecular formula C17H11FN6O4 and a molecular weight of 382.31 g/mol. Its IUPAC name is 2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID9024457
Molecular FormulaC17H11FN6O4
Molecular Weight382.31 g/mol
Exact Mass382.08
IUPAC Name2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnn(-c2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C17H11FN6O4/c18-10-5-6-13(14(9-10)24(27)28)23-20-15(19-21-23)7-8-22-16(25)11-3-1-2-4-12(11)17(22)26/h1-6,9H,7-8H2
InChIKeyBTXRLDBQYFNDHD-UHFFFAOYSA-N
XLogP1.55
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione (CID 9024457) is 2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nnn(-c2ccc(F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is BTXRLDBQYFNDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6O4/c18-10-5-6-13(14(9-10)24(27)28)23-20-15(19-21-23)7-8-22-16(25)11-3-1-2-4-12(11)17(22)26/h1-6,9H,7-8H2.
What are the key properties of 2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione?
2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 382.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-fluoro-2-nitrophenyl)tetrazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 9024457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).