2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one

C13H16BrN3O4 — CID 81495745

IUPAC2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCC(Oc1c(Br)cccc1[N+](=O)[O-])C(=O)N1CCNCC1
InChIInChI=1S/C13H16BrN3O4/c1-9(13(18)16-7-5-15-6-8-16)21-12-10(14)3-2-4-11(12)17(19)20/h2-4,9,15H,5-8H2,1H3
InChIKeySYZUBSVADNOWPT-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.56
Rot. Bonds4

About 2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one

2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one (PubChem CID 81495745) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
PubChem CID81495745
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCC(Oc1c(Br)cccc1[N+](=O)[O-])C(=O)N1CCNCC1
InChIInChI=1S/C13H16BrN3O4/c1-9(13(18)16-7-5-15-6-8-16)21-12-10(14)3-2-4-11(12)17(19)20/h2-4,9,15H,5-8H2,1H3
InChIKeySYZUBSVADNOWPT-UHFFFAOYSA-N
XLogP1.56
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 62304501
2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 61032443
2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 4943757
2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981274
2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 107724467
2-(3-bromo-4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 83235034
1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene
CID 177233626
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 79406187
2-(2-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24705201
2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
CID 119418410
2-[2-bromo-6-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 61389734
1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride
CID 119418324

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one (CID 81495745) is 2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one is CC(Oc1c(Br)cccc1[N+](=O)[O-])C(=O)N1CCNCC1.
What is the InChIKey of 2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The InChIKey is SYZUBSVADNOWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-9(13(18)16-7-5-15-6-8-16)21-12-10(14)3-2-4-11(12)17(19)20/h2-4,9,15H,5-8H2,1H3.
What are the key properties of 2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one has a molecular weight of 358.19 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 81495745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).