(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone

C17H14Cl3N3O3 — CID 165435939

IUPAC(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H14Cl3N3O3/c18-11-1-3-15(20)16(9-11)21-5-7-22(8-6-21)17(24)13-10-12(23(25)26)2-4-14(13)19/h1-4,9-10H,5-8H2
InChIKeyLSPFHVADCAWBSJ-UHFFFAOYSA-N
MW414.68 g/mol
LogP4.52
Rot. Bonds3

About (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone

(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone (PubChem CID 165435939) has the molecular formula C17H14Cl3N3O3 and a molecular weight of 414.68 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
PubChem CID165435939
Molecular FormulaC17H14Cl3N3O3
Molecular Weight414.68 g/mol
Exact Mass413.01
IUPAC Name(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H14Cl3N3O3/c18-11-1-3-15(20)16(9-11)21-5-7-22(8-6-21)17(24)13-10-12(23(25)26)2-4-14(13)19/h1-4,9-10H,5-8H2
InChIKeyLSPFHVADCAWBSJ-UHFFFAOYSA-N
XLogP4.52
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.68
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 9272802
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581675
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2896488
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone (CID 165435939) is (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone?
The InChIKey is LSPFHVADCAWBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N3O3/c18-11-1-3-15(20)16(9-11)21-5-7-22(8-6-21)17(24)13-10-12(23(25)26)2-4-14(13)19/h1-4,9-10H,5-8H2.
What are the key properties of (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone?
(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone has a molecular weight of 414.68 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 165435939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).