(2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one

C13H15BrN2O — CID 86334224

IUPAC(2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one
SMILESO=C1NC2(CCCC2)N[C@H]1c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c14-10-5-3-4-9(8-10)11-12(17)16-13(15-11)6-1-2-7-13/h3-5,8,11,15H,1-2,6-7H2,(H,16,17)/t11-/m0/s1
InChIKeyBOOFRKQRROOKSN-NSHDSACASA-N
MW295.18 g/mol
LogP2.48
Rot. Bonds1

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

(2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one (PubChem CID 86334224) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is (2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name(2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one
PubChem CID86334224
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name(2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one
SMILESO=C1NC2(CCCC2)N[C@H]1c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c14-10-5-3-4-9(8-10)11-12(17)16-13(15-11)6-1-2-7-13/h3-5,8,11,15H,1-2,6-7H2,(H,16,17)/t11-/m0/s1
InChIKeyBOOFRKQRROOKSN-NSHDSACASA-N
XLogP2.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one?
The IUPAC name of (2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one (CID 86334224) is (2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for (2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for (2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one is O=C1NC2(CCCC2)N[C@H]1c1cccc(Br)c1.
What is the InChIKey of (2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one?
The InChIKey is BOOFRKQRROOKSN-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-10-5-3-4-9(8-10)11-12(17)16-13(15-11)6-1-2-7-13/h3-5,8,11,15H,1-2,6-7H2,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one?
(2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one has a molecular weight of 295.18 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 86334224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).