1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone

C18H18ClN3O4 — CID 9112357

IUPAC1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O4/c1-13(23)20-8-10-21(11-9-20)15-3-5-16(6-4-15)26-18-7-2-14(19)12-17(18)22(24)25/h2-7,12H,8-11H2,1H3
InChIKeyUFCJRHWBDXOOAO-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.71
Rot. Bonds4

About 1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone

1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone (PubChem CID 9112357) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
PubChem CID9112357
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18ClN3O4/c1-13(23)20-8-10-21(11-9-20)15-3-5-16(6-4-15)26-18-7-2-14(19)12-17(18)22(24)25/h2-7,12H,8-11H2,1H3
InChIKeyUFCJRHWBDXOOAO-UHFFFAOYSA-N
XLogP3.71
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.71
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

1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
CID 4787195
[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
CID 2541754
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 2743488
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
(2S)-1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038736
[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579485
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone
CID 26081198
[4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8867891

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone (CID 9112357) is 1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone?
The InChIKey is UFCJRHWBDXOOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-13(23)20-8-10-21(11-9-20)15-3-5-16(6-4-15)26-18-7-2-14(19)12-17(18)22(24)25/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone?
1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone has a molecular weight of 375.81 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 9112357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).