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

C16H18ClN3O5 — CID 55849111

IUPAC2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C16H18ClN3O5/c17-13-9-12(20(23)24)3-4-14(13)25-10-15(21)18-5-7-19(8-6-18)16(22)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2
InChIKeyOJEKGYAYSUFDDQ-UHFFFAOYSA-N
MW367.79 g/mol
LogP1.71
Rot. Bonds5

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

2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone (PubChem CID 55849111) has the molecular formula C16H18ClN3O5 and a molecular weight of 367.79 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
PubChem CID55849111
Molecular FormulaC16H18ClN3O5
Molecular Weight367.79 g/mol
Exact Mass367.09
IUPAC Name2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C16H18ClN3O5/c17-13-9-12(20(23)24)3-4-14(13)25-10-15(21)18-5-7-19(8-6-18)16(22)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2
InChIKeyOJEKGYAYSUFDDQ-UHFFFAOYSA-N
XLogP1.71
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 51.71
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

2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone
CID 8587626
2-(2-chloro-4-phenylphenoxy)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 17436000
2-(2-chloro-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8587566
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 55733558
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693422
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2949592
1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 51937724

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone (CID 55849111) is 2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone is O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The InChIKey is OJEKGYAYSUFDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O5/c17-13-9-12(20(23)24)3-4-14(13)25-10-15(21)18-5-7-19(8-6-18)16(22)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone has a molecular weight of 367.79 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55849111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).