2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one

C14H19N3O4 — CID 61032443

IUPAC2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1OC(C)C(=O)N1CCNCC1
InChIInChI=1S/C14H19N3O4/c1-10-3-4-12(17(19)20)9-13(10)21-11(2)14(18)16-7-5-15-6-8-16/h3-4,9,11,15H,5-8H2,1-2H3
InChIKeySMRDUXPCDGVKPJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.10
Rot. Bonds4

About 2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one

2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one (PubChem CID 61032443) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
PubChem CID61032443
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1OC(C)C(=O)N1CCNCC1
InChIInChI=1S/C14H19N3O4/c1-10-3-4-12(17(19)20)9-13(10)21-11(2)14(18)16-7-5-15-6-8-16/h3-4,9,11,15H,5-8H2,1-2H3
InChIKeySMRDUXPCDGVKPJ-UHFFFAOYSA-N
XLogP1.10
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.10
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
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
2-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24695297
(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7865994
1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448890
2-(2-fluoro-5-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 64855022
2-(5-methyl-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24696652
2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 81495745
2-(2-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24705201
2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 107724467
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 79406187
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 115402268

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one (CID 61032443) is 2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one is Cc1ccc([N+](=O)[O-])cc1OC(C)C(=O)N1CCNCC1.
What is the InChIKey of 2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The InChIKey is SMRDUXPCDGVKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-3-4-12(17(19)20)9-13(10)21-11(2)14(18)16-7-5-15-6-8-16/h3-4,9,11,15H,5-8H2,1-2H3.
What are the key properties of 2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one has a molecular weight of 293.32 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 61032443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).