2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione

C15H7BrN4O5S — CID 60546608

IUPAC2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C15H7BrN4O5S/c16-7-4-10(26-6-7)13-17-11(25-18-13)5-19-14(21)8-2-1-3-9(20(23)24)12(8)15(19)22/h1-4,6H,5H2
InChIKeyOQTSITYIUPBQKY-UHFFFAOYSA-N
MW435.22 g/mol
LogP3.27
Rot. Bonds4

About 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione

2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione (PubChem CID 60546608) has the molecular formula C15H7BrN4O5S and a molecular weight of 435.22 g/mol. Its IUPAC name is 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
PubChem CID60546608
Molecular FormulaC15H7BrN4O5S
Molecular Weight435.22 g/mol
Exact Mass433.93
IUPAC Name2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C15H7BrN4O5S/c16-7-4-10(26-6-7)13-17-11(25-18-13)5-19-14(21)8-2-1-3-9(20(23)24)12(8)15(19)22/h1-4,6H,5H2
InChIKeyOQTSITYIUPBQKY-UHFFFAOYSA-N
XLogP3.27
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 53.27
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-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione (CID 60546608) is 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is OQTSITYIUPBQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrN4O5S/c16-7-4-10(26-6-7)13-17-11(25-18-13)5-19-14(21)8-2-1-3-9(20(23)24)12(8)15(19)22/h1-4,6H,5H2.
What are the key properties of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione?
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 435.22 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 60546608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).