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

C13H16ClN3O4 — CID 62304501

IUPAC2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCC(Oc1cc(Cl)ccc1[N+](=O)[O-])C(=O)N1CCNCC1
InChIInChI=1S/C13H16ClN3O4/c1-9(13(18)16-6-4-15-5-7-16)21-12-8-10(14)2-3-11(12)17(19)20/h2-3,8-9,15H,4-7H2,1H3
InChIKeyRLPATJVMUPMBGH-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.45
Rot. Bonds4

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

2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one (PubChem CID 62304501) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
PubChem CID62304501
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCC(Oc1cc(Cl)ccc1[N+](=O)[O-])C(=O)N1CCNCC1
InChIInChI=1S/C13H16ClN3O4/c1-9(13(18)16-6-4-15-5-7-16)21-12-8-10(14)2-3-11(12)17(19)20/h2-3,8-9,15H,4-7H2,1H3
InChIKeyRLPATJVMUPMBGH-UHFFFAOYSA-N
XLogP1.45
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.45
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-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 61032443
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119639364
2-(2-bromo-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 81495745
2-(3-chloro-4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 63879337
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
2-(2-fluoro-5-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 64855022
2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 4943757
1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119381749
2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119648306
2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981274
2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide
CID 43831138

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one (CID 62304501) is 2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one is CC(Oc1cc(Cl)ccc1[N+](=O)[O-])C(=O)N1CCNCC1.
What is the InChIKey of 2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The InChIKey is RLPATJVMUPMBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-9(13(18)16-6-4-15-5-7-16)21-12-8-10(14)2-3-11(12)17(19)20/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of 2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one has a molecular weight of 313.74 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 62304501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).