2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione

C28H26Br3N5O6 — CID 162107487

IUPAC2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1Br.O=C1NC2(CCOC2)N=C1c1ccc(Br)cc1.O=C1NC2(CCOC2)NC1c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O2.C12H11BrN2O2.C4H2BrNO2/c2*13-9-3-1-8(2-4-9)10-11(16)15-12(14-10)5-6-17-7-12;5-6-3(7)1-2-4(6)8/h1-4,10,14H,5-7H2,(H,15,16);1-4H,5-7H2,(H,15,16);1-2H
InChIKeyZFRVBERWKLNQEM-UHFFFAOYSA-N
MW768.26 g/mol
LogP3.03
Rot. Bonds2

About 2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione

2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione (PubChem CID 162107487) has the molecular formula C28H26Br3N5O6 and a molecular weight of 768.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione
PubChem CID162107487
Molecular FormulaC28H26Br3N5O6
Molecular Weight768.26 g/mol
Exact Mass764.94
IUPAC Name2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1Br.O=C1NC2(CCOC2)N=C1c1ccc(Br)cc1.O=C1NC2(CCOC2)NC1c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O2.C12H11BrN2O2.C4H2BrNO2/c2*13-9-3-1-8(2-4-9)10-11(16)15-12(14-10)5-6-17-7-12;5-6-3(7)1-2-4(6)8/h1-4,10,14H,5-7H2,(H,15,16);1-4H,5-7H2,(H,15,16);1-2H
InChIKeyZFRVBERWKLNQEM-UHFFFAOYSA-N
XLogP3.03
TPSA138.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.26
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione?
The IUPAC name of 2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione (CID 162107487) is 2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione.
What is the SMILES notation for 2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione?
The canonical SMILES for 2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione is O=C1C=CC(=O)N1Br.O=C1NC2(CCOC2)N=C1c1ccc(Br)cc1.O=C1NC2(CCOC2)NC1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione?
The InChIKey is ZFRVBERWKLNQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.C12H11BrN2O2.C4H2BrNO2/c2*13-9-3-1-8(2-4-9)10-11(16)15-12(14-10)5-6-17-7-12;5-6-3(7)1-2-4(6)8/h1-4,10,14H,5-7H2,(H,15,16);1-4H,5-7H2,(H,15,16);1-2H.
What are the key properties of 2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione?
2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione has a molecular weight of 768.26 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]non-3-en-2-one;1-bromopyrrole-2,5-dione is sourced from PubChem (CID 162107487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).