1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine

C13H18ClN3O3 — CID 82891988

IUPAC1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
SMILESCN1CCN(CCOc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18ClN3O3/c1-15-4-6-16(7-5-15)8-9-20-13-10-11(14)2-3-12(13)17(18)19/h2-3,10H,4-9H2,1H3
InChIKeyCIUYDWHSYCLCEC-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.87
Rot. Bonds5

About 1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine

1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine (PubChem CID 82891988) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
PubChem CID82891988
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
SMILESCN1CCN(CCOc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18ClN3O3/c1-15-4-6-16(7-5-15)8-9-20-13-10-11(14)2-3-12(13)17(18)19/h2-3,10H,4-9H2,1H3
InChIKeyCIUYDWHSYCLCEC-UHFFFAOYSA-N
XLogP1.87
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.87
H-Bond Donors ≤ 50
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

4-[2-(2-Nitrophenoxy)ethyl]morpholine
CID 867361
4-Chloro-2-ethoxy-1-nitrobenzene
CID 675064
5-Chloro-2-nitroanisole
CID 81110
4-(3-(2-Nitrophenoxy)propyl)morpholine
CID 2232477
1-[4-(2-Nitrophenoxy)butyl]piperidine
CID 2238088
1-[(4-Chloro-2-nitrophenoxy)acetyl]piperidine
CID 972424
1-Piperazineethanol, 4-(4-chlorophenyl)-alpha-((2-nitrophenoxy)methyl)-, dihydrochloride
CID 3049144
Piperazine, 1-(2-chlorophenyl)-4-(3-(2-nitrophenoxy)propyl)-
CID 3069159
N,N-diethyl-2-(2-nitrophenoxy)ethanamine
CID 868382
1-[2-(2-Nitrophenoxy)ethyl]piperidine
CID 868370
1-[3-(2-Nitrophenoxy)propyl]piperidine
CID 2057912
N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine
CID 2304717

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine (CID 82891988) is 1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine is CN1CCN(CCOc2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine?
The InChIKey is CIUYDWHSYCLCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-15-4-6-16(7-5-15)8-9-20-13-10-11(14)2-3-12(13)17(18)19/h2-3,10H,4-9H2,1H3.
What are the key properties of 1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine?
1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine has a molecular weight of 299.76 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine is sourced from PubChem (CID 82891988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).