2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one

C26H28Br2N4O2 — CID 158589829

IUPAC2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one
SMILESO=C1NC2(CCCC2)N=C1c1ccc(Br)cc1.O=C1NC2(CCCC2)NC1c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O.C13H13BrN2O/c2*14-10-5-3-9(4-6-10)11-12(17)16-13(15-11)7-1-2-8-13/h3-6,11,15H,1-2,7-8H2,(H,16,17);3-6H,1-2,7-8H2,(H,16,17)
InChIKeyHUHPRZHQSRHXCD-UHFFFAOYSA-N
MW588.34 g/mol
LogP5.12
Rot. Bonds2

About 2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one

2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one (PubChem CID 158589829) has the molecular formula C26H28Br2N4O2 and a molecular weight of 588.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one
PubChem CID158589829
Molecular FormulaC26H28Br2N4O2
Molecular Weight588.34 g/mol
Exact Mass586.06
IUPAC Name2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one
SMILESO=C1NC2(CCCC2)N=C1c1ccc(Br)cc1.O=C1NC2(CCCC2)NC1c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O.C13H13BrN2O/c2*14-10-5-3-9(4-6-10)11-12(17)16-13(15-11)7-1-2-8-13/h3-6,11,15H,1-2,7-8H2,(H,16,17);3-6H,1-2,7-8H2,(H,16,17)
InChIKeyHUHPRZHQSRHXCD-UHFFFAOYSA-N
XLogP5.12
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.34
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one?
The IUPAC name of 2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one (CID 158589829) is 2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one is O=C1NC2(CCCC2)N=C1c1ccc(Br)cc1.O=C1NC2(CCCC2)NC1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one?
The InChIKey is HUHPRZHQSRHXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O.C13H13BrN2O/c2*14-10-5-3-9(4-6-10)11-12(17)16-13(15-11)7-1-2-8-13/h3-6,11,15H,1-2,7-8H2,(H,16,17);3-6H,1-2,7-8H2,(H,16,17).
What are the key properties of 2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one?
2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one has a molecular weight of 588.34 g/mol, XLogP of 5.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 158589829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).