[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone

C18H17Cl2N3O3 — CID 162672041

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2cccc([N+](=O)[O-])c2Cl)CC1
InChIInChI=1S/C18H17Cl2N3O3/c1-12-5-6-13(19)11-16(12)21-7-9-22(10-8-21)18(24)14-3-2-4-15(17(14)20)23(25)26/h2-6,11H,7-10H2,1H3
InChIKeyWSQTZUGBBWMHHH-UHFFFAOYSA-N
MW394.26 g/mol
LogP4.17
Rot. Bonds3

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone (PubChem CID 162672041) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
PubChem CID162672041
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2cccc([N+](=O)[O-])c2Cl)CC1
InChIInChI=1S/C18H17Cl2N3O3/c1-12-5-6-13(19)11-16(12)21-7-9-22(10-8-21)18(24)14-3-2-4-15(17(14)20)23(25)26/h2-6,11H,7-10H2,1H3
InChIKeyWSQTZUGBBWMHHH-UHFFFAOYSA-N
XLogP4.17
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 54.17
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'}

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Related Compounds

(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 9272802
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 1291075
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 115931036
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 115930933
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
CID 20864755
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone (CID 162672041) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccc([N+](=O)[O-])c2Cl)CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone?
The InChIKey is WSQTZUGBBWMHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-12-5-6-13(19)11-16(12)21-7-9-22(10-8-21)18(24)14-3-2-4-15(17(14)20)23(25)26/h2-6,11H,7-10H2,1H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone has a molecular weight of 394.26 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 162672041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).